# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/801f6206-356c-4d43-9711-f0fad07bbf70/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for TlSnPS4 / Pna2_1 (33) / materials id 6057](https://mdr.nims.go.jp/datasets/c28e4e4a-016d-4090-97d9-e3b68ff30da2) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.832939000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.605439430000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.530344040000000 ] # c points: - symbol: P # 1 coordinates: [ 0.844989480000000, 0.127211540000000, 0.980605100000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.155010520000000, 0.872788460000000, 0.480605100000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.344989480000000, 0.372788460000000, 0.980605100000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.655010520000000, 0.627211540000000, 0.480605100000000 ] mass: 30.973762 - symbol: S # 5 coordinates: [ 0.454400530000000, 0.188142990000000, 0.989844120000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.545599470000000, 0.811857010000000, 0.489844120000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.954400530000000, 0.311857010000000, 0.989844120000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.045599470000000, 0.688142990000000, 0.489844120000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.253551770000000, 0.873141650000000, 0.737633860000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.746448230000000, 0.126858350000000, 0.237633860000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.753551770000000, 0.626858350000000, 0.737633860000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.246448230000000, 0.373141650000000, 0.237633860000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.935178170000000, 0.922699970000000, 0.955823290000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.064821830000000, 0.077300030000000, 0.455823290000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.435178170000000, 0.577300030000000, 0.955823290000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.564821830000000, 0.422699970000000, 0.455823290000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.261185490000000, 0.853753890000000, 0.236444970000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.738814510000000, 0.146246110000000, 0.736444970000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.761185490000000, 0.646246110000000, 0.236444970000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.238814510000000, 0.353753890000000, 0.736444970000000 ] mass: 32.065000 - symbol: Sn # 21 coordinates: [ 0.132083210000000, 0.111913350000000, 0.035445940000000 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.867916790000000, 0.888086650000000, 0.535445940000000 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.632083210000000, 0.388086650000000, 0.035445940000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.367916790000000, 0.611913350000000, 0.535445940000000 ] mass: 118.710000 - symbol: Tl # 25 coordinates: [ 0.107607810000000, 0.631646870000000, 0.995602720000000 ] mass: 204.383300 - symbol: Tl # 26 coordinates: [ 0.892392190000000, 0.368353130000000, 0.495602720000000 ] mass: 204.383300 - symbol: Tl # 27 coordinates: [ 0.607607810000000, 0.868353130000000, 0.995602720000000 ] mass: 204.383300 - symbol: Tl # 28 coordinates: [ 0.392392190000000, 0.131646870000000, 0.495602720000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.084509858455283, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.116205570689840, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153131288929764 ] # c*unit_cell: lattice: - [ 11.832939000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.605439430000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.530344040000000 ] # c points: - symbol: P # 1 coordinates: [ 0.844989480000000, 0.127211540000000, 0.980605100000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.155010520000000, 0.872788460000000, 0.480605100000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.344989480000000, 0.372788460000000, 0.980605100000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.655010520000000, 0.627211540000000, 0.480605100000000 ] mass: 30.973762 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.454400530000000, 0.188142990000000, 0.989844120000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.545599470000000, 0.811857010000000, 0.489844120000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.954400530000000, 0.311857010000000, 0.989844120000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.045599470000000, 0.688142990000000, 0.489844120000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.253551770000000, 0.873141650000000, 0.737633860000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.746448230000000, 0.126858350000000, 0.237633860000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.753551770000000, 0.626858350000000, 0.737633860000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.246448230000000, 0.373141650000000, 0.237633860000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.935178170000000, 0.922699970000000, 0.955823290000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.064821830000000, 0.077300030000000, 0.455823290000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.435178170000000, 0.577300030000000, 0.955823290000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.564821830000000, 0.422699970000000, 0.455823290000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.261185490000000, 0.853753890000000, 0.236444970000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.738814510000000, 0.146246110000000, 0.736444970000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.761185490000000, 0.646246110000000, 0.236444970000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.238814510000000, 0.353753890000000, 0.736444970000000 ] mass: 32.065000 reduced_to: 20 - symbol: Sn # 21 coordinates: [ 0.132083210000000, 0.111913350000000, 0.035445940000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.867916790000000, 0.888086650000000, 0.535445940000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.632083210000000, 0.388086650000000, 0.035445940000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.367916790000000, 0.611913350000000, 0.535445940000000 ] mass: 118.710000 reduced_to: 24 - symbol: Tl # 25 coordinates: [ 0.107607810000000, 0.631646870000000, 0.995602720000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 26 coordinates: [ 0.892392190000000, 0.368353130000000, 0.495602720000000 ] mass: 204.383300 reduced_to: 26 - symbol: Tl # 27 coordinates: [ 0.607607810000000, 0.868353130000000, 0.995602720000000 ] mass: 204.383300 reduced_to: 27 - symbol: Tl # 28 coordinates: [ 0.392392190000000, 0.131646870000000, 0.495602720000000 ] mass: 204.383300 reduced_to: 28supercell: lattice: - [ 11.832939000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.210878860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.060688080000000 ] # c points: - symbol: P # 1 coordinates: [ 0.844989480000000, 0.063605770000000, 0.490302550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.844989480000000, 0.563605770000000, 0.490302550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.844989480000000, 0.063605770000000, 0.990302550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.844989480000000, 0.563605770000000, 0.990302550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.155010520000000, 0.436394230000000, 0.240302550000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.155010520000000, 0.936394230000000, 0.240302550000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.155010520000000, 0.436394230000000, 0.740302550000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.155010520000000, 0.936394230000000, 0.740302550000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.344989480000000, 0.186394230000000, 0.490302550000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.344989480000000, 0.686394230000000, 0.490302550000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.344989480000000, 0.186394230000000, 0.990302550000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.344989480000000, 0.686394230000000, 0.990302550000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.655010520000000, 0.313605770000000, 0.240302550000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.655010520000000, 0.813605770000000, 0.240302550000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.655010520000000, 0.313605770000000, 0.740302550000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.655010520000000, 0.813605770000000, 0.740302550000000 ] mass: 30.973762 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.454400530000000, 0.094071495000000, 0.494922060000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.454400530000000, 0.594071495000000, 0.494922060000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.454400530000000, 0.094071495000000, 0.994922060000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.454400530000000, 0.594071495000000, 0.994922060000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.545599470000000, 0.405928505000000, 0.244922060000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.545599470000000, 0.905928505000000, 0.244922060000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.545599470000000, 0.405928505000000, 0.744922060000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.545599470000000, 0.905928505000000, 0.744922060000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.954400530000000, 0.155928505000000, 0.494922060000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.954400530000000, 0.655928505000000, 0.494922060000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.954400530000000, 0.155928505000000, 0.994922060000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.954400530000000, 0.655928505000000, 0.994922060000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.045599470000000, 0.344071495000000, 0.244922060000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.045599470000000, 0.844071495000000, 0.244922060000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.045599470000000, 0.344071495000000, 0.744922060000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.045599470000000, 0.844071495000000, 0.744922060000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.253551770000000, 0.436570825000000, 0.368816930000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.253551770000000, 0.936570825000000, 0.368816930000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.253551770000000, 0.436570825000000, 0.868816930000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.253551770000000, 0.936570825000000, 0.868816930000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.746448230000000, 0.063429175000000, 0.118816930000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.746448230000000, 0.563429175000000, 0.118816930000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.746448230000000, 0.063429175000000, 0.618816930000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.746448230000000, 0.563429175000000, 0.618816930000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.753551770000000, 0.313429175000000, 0.368816930000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.753551770000000, 0.813429175000000, 0.368816930000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.753551770000000, 0.313429175000000, 0.868816930000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.753551770000000, 0.813429175000000, 0.868816930000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.246448230000000, 0.186570825000000, 0.118816930000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.246448230000000, 0.686570825000000, 0.118816930000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.246448230000000, 0.186570825000000, 0.618816930000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.246448230000000, 0.686570825000000, 0.618816930000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.935178170000000, 0.461349985000000, 0.477911645000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.935178170000000, 0.961349985000000, 0.477911645000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.935178170000000, 0.461349985000000, 0.977911645000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.935178170000000, 0.961349985000000, 0.977911645000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.064821830000000, 0.038650015000000, 0.227911645000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.064821830000000, 0.538650015000000, 0.227911645000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.064821830000000, 0.038650015000000, 0.727911645000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.064821830000000, 0.538650015000000, 0.727911645000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.435178170000000, 0.288650015000000, 0.477911645000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.435178170000000, 0.788650015000000, 0.477911645000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.435178170000000, 0.288650015000000, 0.977911645000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.435178170000000, 0.788650015000000, 0.977911645000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.564821830000000, 0.211349985000000, 0.227911645000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.564821830000000, 0.711349985000000, 0.227911645000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.564821830000000, 0.211349985000000, 0.727911645000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.564821830000000, 0.711349985000000, 0.727911645000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.261185490000000, 0.426876945000000, 0.118222485000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.261185490000000, 0.926876945000000, 0.118222485000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.261185490000000, 0.426876945000000, 0.618222485000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.261185490000000, 0.926876945000000, 0.618222485000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.738814510000000, 0.073123055000000, 0.368222485000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.738814510000000, 0.573123055000000, 0.368222485000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.738814510000000, 0.073123055000000, 0.868222485000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.738814510000000, 0.573123055000000, 0.868222485000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.761185490000000, 0.323123055000000, 0.118222485000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.761185490000000, 0.823123055000000, 0.118222485000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.761185490000000, 0.323123055000000, 0.618222485000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.761185490000000, 0.823123055000000, 0.618222485000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.238814510000000, 0.176876945000000, 0.368222485000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.238814510000000, 0.676876945000000, 0.368222485000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.238814510000000, 0.176876945000000, 0.868222485000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.238814510000000, 0.676876945000000, 0.868222485000000 ] mass: 32.065000 reduced_to: 77 - symbol: Sn # 81 coordinates: [ 0.132083210000000, 0.055956675000000, 0.017722970000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 82 coordinates: [ 0.132083210000000, 0.555956675000000, 0.017722970000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 83 coordinates: [ 0.132083210000000, 0.055956675000000, 0.517722970000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 84 coordinates: [ 0.132083210000000, 0.555956675000000, 0.517722970000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 85 coordinates: [ 0.867916790000000, 0.444043325000000, 0.267722970000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 86 coordinates: [ 0.867916790000000, 0.944043325000000, 0.267722970000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 87 coordinates: [ 0.867916790000000, 0.444043325000000, 0.767722970000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 88 coordinates: [ 0.867916790000000, 0.944043325000000, 0.767722970000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 89 coordinates: [ 0.632083210000000, 0.194043325000000, 0.017722970000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 90 coordinates: [ 0.632083210000000, 0.694043325000000, 0.017722970000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 91 coordinates: [ 0.632083210000000, 0.194043325000000, 0.517722970000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 92 coordinates: [ 0.632083210000000, 0.694043325000000, 0.517722970000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 93 coordinates: [ 0.367916790000000, 0.305956675000000, 0.267722970000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 94 coordinates: [ 0.367916790000000, 0.805956675000000, 0.267722970000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 95 coordinates: [ 0.367916790000000, 0.305956675000000, 0.767722970000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 96 coordinates: [ 0.367916790000000, 0.805956675000000, 0.767722970000000 ] mass: 118.710000 reduced_to: 93 - symbol: Tl # 97 coordinates: [ 0.107607810000000, 0.315823435000000, 0.497801360000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 98 coordinates: [ 0.107607810000000, 0.815823435000000, 0.497801360000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 99 coordinates: [ 0.107607810000000, 0.315823435000000, 0.997801360000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 100 coordinates: [ 0.107607810000000, 0.815823435000000, 0.997801360000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 101 coordinates: [ 0.892392190000000, 0.184176565000000, 0.247801360000000 ] mass: 204.383300 reduced_to: 101 - symbol: Tl # 102 coordinates: [ 0.892392190000000, 0.684176565000000, 0.247801360000000 ] mass: 204.383300 reduced_to: 101 - symbol: Tl # 103 coordinates: [ 0.892392190000000, 0.184176565000000, 0.747801360000000 ] mass: 204.383300 reduced_to: 101 - symbol: Tl # 104 coordinates: [ 0.892392190000000, 0.684176565000000, 0.747801360000000 ] mass: 204.383300 reduced_to: 101 - symbol: Tl # 105 coordinates: [ 0.607607810000000, 0.434176565000000, 0.497801360000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 106 coordinates: [ 0.607607810000000, 0.934176565000000, 0.497801360000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 107 coordinates: [ 0.607607810000000, 0.434176565000000, 0.997801360000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 108 coordinates: [ 0.607607810000000, 0.934176565000000, 0.997801360000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 109 coordinates: [ 0.392392190000000, 0.065823435000000, 0.247801360000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 110 coordinates: [ 0.392392190000000, 0.565823435000000, 0.247801360000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 111 coordinates: [ 0.392392190000000, 0.065823435000000, 0.747801360000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 112 coordinates: [ 0.392392190000000, 0.565823435000000, 0.747801360000000 ] mass: 204.383300 reduced_to: 109born_effective_charge:- # 1 (P) - [ 3.143629350000000, 0.285988060000000, -0.549663110000000 ] - [ -0.295832660000000, 1.418449230000000, 0.294039040000000 ] - [ -0.320663530000000, 0.805846970000000, 2.518599540000000 ]- # 2 (P) - [ 3.143629350000000, 0.285988060000000, 0.549663110000000 ] - [ -0.295832660000000, 1.418449230000000, -0.294039040000000 ] - [ 0.320663530000000, -0.805846970000000, 2.518599540000000 ]- # 3 (P) - [ 3.143629350000000, -0.285988060000000, -0.549663110000000 ] - [ 0.295832660000000, 1.418449230000000, -0.294039040000000 ] - [ -0.320663530000000, -0.805846970000000, 2.518599540000000 ]- # 4 (P) - [ 3.143629350000000, -0.285988060000000, 0.549663110000000 ] - [ 0.295832660000000, 1.418449230000000, 0.294039040000000 ] - [ 0.320663530000000, 0.805846970000000, 2.518599540000000 ]- # 5 (S) - [ -2.689489360000000, -0.097458300000000, -0.131668140000000 ] - [ -0.410317400000000, -1.726269760000000, -0.063175700000000 ] - [ -0.437177380000000, -0.054893660000000, -1.356153630000000 ]- # 6 (S) - [ -2.689489360000000, -0.097458300000000, 0.131668140000000 ] - [ -0.410317400000000, -1.726269760000000, 0.063175700000000 ] - [ 0.437177380000000, 0.054893660000000, -1.356153630000000 ]- # 7 (S) - [ -2.689489360000000, 0.097458300000000, -0.131668140000000 ] - [ 0.410317400000000, -1.726269760000000, 0.063175700000000 ] - [ -0.437177380000000, 0.054893660000000, -1.356153630000000 ]- # 8 (S) - [ -2.689489360000000, 0.097458300000000, 0.131668140000000 ] - [ 0.410317400000000, -1.726269760000000, -0.063175700000000 ] - [ 0.437177380000000, -0.054893660000000, -1.356153630000000 ]- # 9 (S) - [ -2.043326100000000, 0.473781150000000, -0.122206510000000 ] - [ 0.271147710000000, -2.118496050000000, -0.116248170000000 ] - [ -0.022138720000000, -0.135723150000000, -2.532323370000000 ]- # 10 (S) - [ -2.043326100000000, 0.473781150000000, 0.122206510000000 ] - [ 0.271147710000000, -2.118496050000000, 0.116248170000000 ] - [ 0.022138720000000, 0.135723150000000, -2.532323370000000 ]- # 11 (S) - [ -2.043326100000000, -0.473781150000000, -0.122206510000000 ] - [ -0.271147710000000, -2.118496050000000, 0.116248170000000 ] - [ -0.022138720000000, 0.135723150000000, -2.532323370000000 ]- # 12 (S) - [ -2.043326100000000, -0.473781150000000, 0.122206510000000 ] - [ -0.271147710000000, -2.118496050000000, -0.116248170000000 ] - [ 0.022138720000000, -0.135723150000000, -2.532323370000000 ]- # 13 (S) - [ -2.470631520000000, -0.181934350000000, -0.569795520000000 ] - [ -0.348652710000000, -2.091203850000000, -0.801992990000000 ] - [ -0.474293680000000, -0.832533210000000, -2.033015660000000 ]- # 14 (S) - [ -2.470631520000000, -0.181934350000000, 0.569795520000000 ] - [ -0.348652710000000, -2.091203850000000, 0.801992990000000 ] - [ 0.474293680000000, 0.832533210000000, -2.033015660000000 ]- # 15 (S) - [ -2.470631520000000, 0.181934350000000, -0.569795520000000 ] - [ 0.348652710000000, -2.091203850000000, 0.801992990000000 ] - [ -0.474293680000000, 0.832533210000000, -2.033015660000000 ]- # 16 (S) - [ -2.470631520000000, 0.181934350000000, 0.569795520000000 ] - [ 0.348652710000000, -2.091203850000000, -0.801992990000000 ] - [ 0.474293680000000, -0.832533210000000, -2.033015660000000 ]- # 17 (S) - [ -1.869814080000000, 0.455972240000000, -0.208813630000000 ] - [ 0.335202390000000, -2.183417010000000, 0.340304810000000 ] - [ -0.298603110000000, 0.387243980000000, -2.644134340000000 ]- # 18 (S) - [ -1.869814080000000, 0.455972240000000, 0.208813630000000 ] - [ 0.335202390000000, -2.183417010000000, -0.340304810000000 ] - [ 0.298603110000000, -0.387243980000000, -2.644134340000000 ]- # 19 (S) - [ -1.869814080000000, -0.455972240000000, -0.208813630000000 ] - [ -0.335202390000000, -2.183417010000000, -0.340304810000000 ] - [ -0.298603110000000, -0.387243980000000, -2.644134340000000 ]- # 20 (S) - [ -1.869814080000000, -0.455972240000000, 0.208813630000000 ] - [ -0.335202390000000, -2.183417010000000, 0.340304810000000 ] - [ 0.298603110000000, 0.387243980000000, -2.644134340000000 ]- # 21 (Sn) - [ 4.327808390000000, 0.644209460000000, -0.282389130000000 ] - [ 0.438793600000000, 4.241585200000000, -0.624678230000000 ] - [ 0.418839260000000, -0.238602920000000, 3.593985240000000 ]- # 22 (Sn) - [ 4.327808390000000, 0.644209460000000, 0.282389130000000 ] - [ 0.438793600000000, 4.241585200000000, 0.624678230000000 ] - [ -0.418839260000000, 0.238602920000000, 3.593985240000001 ]- # 23 (Sn) - [ 4.327808390000000, -0.644209460000000, -0.282389130000000 ] - [ -0.438793600000000, 4.241585200000000, 0.624678230000000 ] - [ 0.418839260000000, 0.238602920000000, 3.593985240000001 ]- # 24 (Sn) - [ 4.327808390000000, -0.644209460000000, 0.282389130000000 ] - [ -0.438793600000000, 4.241585200000000, -0.624678230000000 ] - [ -0.418839260000000, -0.238602920000000, 3.593985240000001 ]- # 25 (Tl) - [ 1.601823340000000, -0.351700320000000, -0.029079410000000 ] - [ -0.211972560000000, 2.459352220000000, 0.036752970000000 ] - [ 0.088897140000000, 0.008896790000000, 2.453042230000000 ]- # 26 (Tl) - [ 1.601823340000000, -0.351700320000000, 0.029079410000000 ] - [ -0.211972560000000, 2.459352220000000, -0.036752970000000 ] - [ -0.088897140000000, -0.008896790000000, 2.453042230000000 ]- # 27 (Tl) - [ 1.601823340000000, 0.351700320000000, -0.029079410000000 ] - [ 0.211972560000000, 2.459352220000000, -0.036752970000000 ] - [ 0.088897140000000, -0.008896790000000, 2.453042230000000 ]- # 28 (Tl) - [ 1.601823340000000, 0.351700320000000, 0.029079410000000 ] - [ 0.211972560000000, 2.459352220000000, 0.036752970000000 ] - [ -0.088897140000000, 0.008896790000000, 2.453042230000000 ]dielectric_constant: - [ 8.717162490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.829027190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.902867620000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2157931500000000, -0.0006664300000000, -0.0044208600000000 ] - [ 0.0047925200000000, 0.0014074000000000, -0.0023500700000000 ] - [ 0.0034559900000000, 0.0007242500000000, -0.0027073600000000 ] - [ 0.0050869700000000, 0.0012669400000000, -0.0024342800000000 ] - [ -0.0053794600000000, -0.0010125100000000, -0.0025661800000000 ] - [ -0.0059169500000000, -0.0028627800000000, -0.0034410000000000 ] - [ -0.0053799000000000, -0.0009948300000000, -0.0020873300000000 ] - [ -0.0059159700000000, -0.0031177100000000, -0.0010268300000000 ] - [ 0.0083197000000000, -0.0011651300000000, -0.0032573800000000 ] - [ 0.0054482100000000, -0.0008982300000000, -0.0027306900000000 ] - [ 0.0053024700000000, -0.0014342400000000, -0.0022817400000000 ] - [ 0.0049238600000000, -0.0013208300000000, -0.0023439900000000 ] - [ -0.0050976500000000, 0.0001425300000000, -0.0023292700000000 ] - [ -0.0058077200000000, 0.0025461400000000, -0.0027282100000000 ] - [ -0.0058049700000000, -0.0005159700000000, -0.0023967200000000 ] - [ -0.0050973100000000, 0.0024321800000000, -0.0020348000000000 ] - [ -0.0028963900000000, 0.0026419800000000, 0.0004738600000000 ] - [ -0.0016913100000000, 0.0012842900000000, 0.0004732500000000 ] - [ -0.0017966700000000, 0.0014939700000000, 0.0003858000000000 ] - [ -0.0015278000000000, 0.0014887600000000, 0.0004364300000000 ] - [ 0.0015126600000000, -0.0014099100000000, 0.0005576100000000 ] - [ 0.0017162400000000, -0.0022363600000000, 0.0000698100000000 ] - [ 0.0015798300000000, -0.0012037000000000, 0.0004067700000000 ] - [ 0.0013810500000000, -0.0021420600000000, 0.0008576200000000 ] - [ 0.0501793300000000, 0.0490520100000000, 0.0020574400000000 ] - [ -0.0016139400000000, -0.0014637100000000, 0.0004163900000000 ] - [ -0.0009427700000000, -0.0014616400000000, 0.0004607000000000 ] - [ -0.0016391800000000, -0.0014453100000000, 0.0004501500000000 ] - [ 0.0018546900000000, 0.0013264300000000, 0.0005266300000000 ] - [ 0.0046434000000000, 0.0003165900000000, 0.0009113800000000 ] - [ 0.0018962400000000, 0.0013054600000000, 0.0003238000000000 ] - [ 0.0037433400000000, 0.0011326600000000, -0.0002571300000000 ] - [ 0.0034866100000000, -0.0062651000000000, 0.0127364800000000 ] - [ 0.0033624000000000, -0.0051390100000000, 0.0134084700000000 ] - [ 0.0038848900000000, -0.0057885700000000, 0.0120717800000000 ] - [ 0.0034636900000000, -0.0055250000000000, 0.0117379400000000 ] - [ -0.0020454100000000, 0.0052699300000000, 0.0145465500000000 ] - [ -0.0038647800000000, 0.0059785300000000, 0.0121549300000000 ] - [ 0.0458945700000000, 0.0087149600000000, -0.0382779100000000 ] - [ -0.0036925600000000, 0.0059382200000000, 0.0121428900000000 ] - [ 0.0039812100000000, 0.0073344500000000, 0.0122163000000000 ] - [ 0.0043020300000000, 0.0048596600000000, 0.0130015100000000 ] - [ 0.0040734300000000, 0.0058917600000000, 0.0120006600000000 ] - [ 0.0034865800000000, 0.0053115400000000, 0.0122047800000000 ] - [ -0.0039285300000000, -0.0058334000000000, 0.0121285800000000 ] - [ -0.0037159400000000, -0.0059116500000000, 0.0121594400000000 ] - [ -0.0062395800000000, -0.0076453200000000, 0.0118498100000000 ] - [ -0.0042261800000000, -0.0057042700000000, 0.0120962000000000 ] - [ -0.0013827400000000, -0.0039619500000000, 0.0024034200000000 ] - [ 0.0369732800000000, -0.0445148500000000, 0.0030724200000000 ] - [ -0.0013893300000000, -0.0038095100000000, 0.0024989200000000 ] - [ -0.0005296500000000, -0.0037075500000000, 0.0034347900000000 ] - [ 0.0014285400000000, 0.0046043200000000, 0.0035827300000000 ] - [ 0.0016829000000000, 0.0040960200000000, 0.0022543000000000 ] - [ 0.0014843600000000, 0.0050462500000000, 0.0016281300000000 ] - [ 0.0016716400000000, 0.0039887600000000, 0.0023078800000000 ] - [ -0.0045564300000000, 0.0044560900000000, 0.0018359200000000 ] - [ -0.0017318700000000, 0.0034318900000000, 0.0026228500000000 ] - [ -0.0018071900000000, 0.0040197700000000, 0.0021404300000000 ] - [ -0.0017212700000000, 0.0039573900000000, 0.0020414600000000 ] - [ 0.0011772400000000, -0.0033146200000000, 0.0023091100000000 ] - [ 0.0015938600000000, -0.0037236700000000, 0.0028313300000000 ] - [ 0.0007802000000000, -0.0027085900000000, 0.0037085300000000 ] - [ 0.0013801700000000, -0.0038155000000000, 0.0022607000000000 ] - [ -0.0016224400000000, 0.0037279800000000, -0.0111214000000000 ] - [ -0.0018481500000000, 0.0038363800000000, -0.0107817500000000 ] - [ -0.0021498100000000, 0.0030928600000000, -0.0119496100000000 ] - [ -0.0027263700000000, 0.0060273300000000, -0.0137448100000000 ] - [ 0.0627004500000000, -0.0088863500000000, 0.0423925600000000 ] - [ 0.0018517700000000, -0.0036536600000000, -0.0110944100000000 ] - [ 0.0037272800000000, -0.0035778400000000, -0.0123860000000000 ] - [ 0.0016650200000000, -0.0035670500000000, -0.0111241300000000 ] - [ -0.0015956200000000, -0.0036513500000000, -0.0110470600000000 ] - [ -0.0012561100000000, -0.0031579200000000, -0.0106311700000000 ] - [ -0.0010493900000000, -0.0024234600000000, -0.0111903100000000 ] - [ -0.0014313500000000, -0.0051039000000000, -0.0111684400000000 ] - [ 0.0000901300000000, 0.0030316400000000, -0.0109471100000000 ] - [ 0.0012784700000000, 0.0036801200000000, -0.0110808200000000 ] - [ 0.0015436800000000, 0.0036712400000000, -0.0111357400000000 ] - [ 0.0018064700000000, 0.0037307400000000, -0.0112214700000000 ] - [ -0.0026928700000000, 0.0003653300000000, -0.0011842500000000 ] - [ -0.0022732500000000, -0.0001273800000000, -0.0007108500000000 ] - [ 0.0199118200000000, -0.0032259000000000, 0.0033136500000000 ] - [ -0.0021263800000000, 0.0000283400000000, -0.0008141700000000 ] - [ 0.0018902800000000, -0.0002584300000000, -0.0009212000000000 ] - [ -0.0066186400000000, 0.0062274100000000, -0.0087501200000000 ] - [ 0.0018878700000000, -0.0001417500000000, -0.0009202600000000 ] - [ -0.0027370400000000, 0.0047853900000000, -0.0015959800000000 ] - [ -0.0018354100000000, -0.0005844900000000, -0.0008414800000000 ] - [ -0.0019468200000000, -0.0001152100000000, -0.0011506100000000 ] - [ 0.0066549200000000, -0.0137389900000000, -0.0022296100000000 ] - [ -0.0022319700000000, 0.0002450200000000, -0.0008364800000000 ] - [ 0.0029417000000000, 0.0000010100000000, -0.0007012900000000 ] - [ 0.0027226200000000, -0.0003252200000000, -0.0009192300000000 ] - [ 0.0032788900000000, -0.0002726700000000, -0.0004357200000000 ] - [ 0.0032020900000000, -0.0005480800000000, -0.0003296600000000 ] - [ 0.0053841400000000, 0.0031831700000000, -0.0005042800000000 ] - [ 0.0046796200000000, -0.0022244900000000, -0.0004785500000000 ] - [ 0.0025200900000000, -0.0001039100000000, -0.0005566500000000 ] - [ 0.0024622000000000, 0.0000888700000000, -0.0005068600000000 ] - [ -0.0067828500000000, -0.0031030300000000, -0.0023582300000000 ] - [ -0.0025191600000000, -0.0001123300000000, -0.0006486300000000 ] - [ -0.0061665000000000, -0.0028614300000000, 0.0011034000000000 ] - [ -0.0026548200000000, -0.0000290500000000, -0.0005452700000000 ] - [ 0.0025814000000000, -0.0003263200000000, -0.0006215300000000 ] - [ 0.0062254700000000, 0.0068667400000000, -0.0006018300000000 ] - [ 0.0026321600000000, -0.0001441400000000, -0.0006076400000000 ] - [ 0.0027879100000000, 0.0004396200000000, -0.0006709200000000 ] - [ -0.0019879200000000, 0.0001213700000000, -0.0006701700000000 ] - [ -0.0026015600000000, 0.0000695600000000, -0.0006512200000000 ] - [ -0.0018363500000000, 0.0002425800000000, -0.0004540400000000 ] - [ -0.0025471400000000, 0.0000604500000000, -0.0004937500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2259280600000000, 0.0021963900000000, -0.0000582100000000 ] - [ 0.0053559900000000, 0.0011641600000000, -0.0025023400000000 ] - [ 0.0066895300000000, 0.0018486400000000, -0.0021475700000000 ] - [ 0.0050596000000000, 0.0013053500000000, -0.0024178900000000 ] - [ -0.0047580500000000, -0.0015575200000000, -0.0022806300000000 ] - [ -0.0042105000000000, 0.0002888700000000, -0.0014023500000000 ] - [ -0.0047585100000000, -0.0015765100000000, -0.0027704400000000 ] - [ -0.0042093300000000, 0.0005332900000000, -0.0038353300000000 ] - [ 0.0018107600000000, -0.0013920800000000, -0.0015881900000000 ] - [ 0.0046888600000000, -0.0016766500000000, -0.0021191900000000 ] - [ 0.0048422400000000, -0.0011379400000000, -0.0025702600000000 ] - [ 0.0052191200000000, -0.0012492800000000, -0.0025085400000000 ] - [ -0.0050588200000000, 0.0024271600000000, -0.0025251700000000 ] - [ -0.0043501300000000, 0.0000262900000000, -0.0021196000000000 ] - [ -0.0043475300000000, 0.0030891800000000, -0.0024546200000000 ] - [ -0.0050586200000000, 0.0001407900000000, -0.0028171500000000 ] - [ -0.0003668700000000, 0.0002447600000000, 0.0004045100000000 ] - [ -0.0015898000000000, 0.0016140300000000, 0.0004046400000000 ] - [ -0.0014880000000000, 0.0014033600000000, 0.0004924400000000 ] - [ -0.0017530400000000, 0.0014099600000000, 0.0004420300000000 ] - [ 0.0017791200000000, -0.0014873900000000, 0.0003210700000000 ] - [ 0.0015735000000000, -0.0006598300000000, 0.0008099700000000 ] - [ 0.0017113200000000, -0.0016934100000000, 0.0004717500000000 ] - [ 0.0019064300000000, -0.0007553500000000, 0.0000195300000000 ] - [ -0.0520952300000000, -0.0497703900000000, -0.0011029000000000 ] - [ -0.0016726900000000, -0.0014319000000000, 0.0004620100000000 ] - [ -0.0023406800000000, -0.0014292000000000, 0.0004202200000000 ] - [ -0.0016471800000000, -0.0014518300000000, 0.0004283900000000 ] - [ 0.0014249700000000, 0.0015669700000000, 0.0003503500000000 ] - [ -0.0013790700000000, 0.0025910100000000, -0.0000390400000000 ] - [ 0.0013840400000000, 0.0015902600000000, 0.0005559000000000 ] - [ -0.0004669600000000, 0.0017722300000000, 0.0011362900000000 ] - [ 0.0041541400000000, -0.0055859300000000, 0.0116275300000000 ] - [ 0.0042740700000000, -0.0067207000000000, 0.0109539700000000 ] - [ 0.0037507200000000, -0.0060683200000000, 0.0123028300000000 ] - [ 0.0041704200000000, -0.0063301100000000, 0.0126354700000000 ] - [ -0.0055878600000000, 0.0065809900000000, 0.0098538800000000 ] - [ -0.0037729300000000, 0.0058786500000000, 0.0122163200000000 ] - [ -0.0543737900000000, 0.0031130200000000, 0.0645169700000000 ] - [ -0.0039460400000000, 0.0059187000000000, 0.0122293800000000 ] - [ 0.0036604800000000, 0.0045210100000000, 0.0121608500000000 ] - [ 0.0033430400000000, 0.0070011300000000, 0.0113746000000000 ] - [ 0.0035688600000000, 0.0059596400000000, 0.0123695300000000 ] - [ 0.0041552800000000, 0.0065522200000000, 0.0121637800000000 ] - [ -0.0037089700000000, -0.0060239400000000, 0.0122432000000000 ] - [ -0.0039211500000000, -0.0059446800000000, 0.0122124800000000 ] - [ -0.0013805500000000, -0.0042036400000000, 0.0125282800000000 ] - [ -0.0034030100000000, -0.0061601700000000, 0.0122798200000000 ] - [ -0.0015983700000000, -0.0038213500000000, 0.0023747000000000 ] - [ -0.0393983000000000, 0.0353771800000000, 0.0015579800000000 ] - [ -0.0015913000000000, -0.0039741900000000, 0.0022794000000000 ] - [ -0.0024504800000000, -0.0040779500000000, 0.0013377800000000 ] - [ 0.0015389500000000, 0.0031827300000000, 0.0011982800000000 ] - [ 0.0012949000000000, 0.0036866100000000, 0.0025246200000000 ] - [ 0.0014823200000000, 0.0027499300000000, 0.0031460900000000 ] - [ 0.0013058600000000, 0.0037944400000000, 0.0024725100000000 ] - [ 0.0015790500000000, 0.0033279700000000, 0.0029421200000000 ] - [ -0.0012431600000000, 0.0043570000000000, 0.0021558600000000 ] - [ -0.0011717500000000, 0.0037629600000000, 0.0026402700000000 ] - [ -0.0012559400000000, 0.0038250000000000, 0.0027410500000000 ] - [ 0.0018063500000000, -0.0044662600000000, 0.0024711000000000 ] - [ 0.0013920300000000, -0.0040601600000000, 0.0019453200000000 ] - [ 0.0022036100000000, -0.0050772800000000, 0.0010657600000000 ] - [ 0.0016050400000000, -0.0039682000000000, 0.0025177300000000 ] - [ -0.0018526400000000, 0.0036030100000000, -0.0112239100000000 ] - [ -0.0016276500000000, 0.0034954800000000, -0.0115624500000000 ] - [ -0.0013184600000000, 0.0042452000000000, -0.0103844400000000 ] - [ -0.0007472700000000, 0.0013011300000000, -0.0085828300000000 ] - [ -0.0604777500000000, 0.0017594700000000, -0.0669794000000000 ] - [ 0.0016196200000000, -0.0036766200000000, -0.0112507400000000 ] - [ -0.0002479200000000, -0.0037508200000000, -0.0099725300000000 ] - [ 0.0018077400000000, -0.0037630300000000, -0.0112181600000000 ] - [ -0.0018701900000000, -0.0036845000000000, -0.0112936700000000 ] - [ -0.0022058600000000, -0.0041601600000000, -0.0117056100000000 ] - [ -0.0024195500000000, -0.0049085700000000, -0.0111581700000000 ] - [ -0.0020335800000000, -0.0022239000000000, -0.0111826700000000 ] - [ 0.0033896100000000, 0.0043011300000000, -0.0114027000000000 ] - [ 0.0022000900000000, 0.0036457300000000, -0.0112670400000000 ] - [ 0.0019295100000000, 0.0036599100000000, -0.0112075700000000 ] - [ 0.0016666700000000, 0.0035996600000000, -0.0111208200000000 ] - [ -0.0016224300000000, -0.0004700500000000, -0.0004542700000000 ] - [ -0.0020457800000000, 0.0000205700000000, -0.0009270400000000 ] - [ -0.0239954800000000, 0.0030883200000000, -0.0049278100000000 ] - [ -0.0021903100000000, -0.0001340100000000, -0.0008242000000000 ] - [ 0.0024344200000000, 0.0003665700000000, -0.0007142700000000 ] - [ 0.0109551900000000, -0.0061267400000000, 0.0071420800000000 ] - [ 0.0024366700000000, 0.0002484400000000, -0.0007179800000000 ] - [ 0.0070484600000000, -0.0046798500000000, -0.0000524400000000 ] - [ -0.0024873200000000, 0.0006921000000000, -0.0007956200000000 ] - [ -0.0023761100000000, 0.0002147100000000, -0.0004880400000000 ] - [ -0.0110303900000000, 0.0139352800000000, 0.0006074100000000 ] - [ -0.0020923900000000, -0.0001429200000000, -0.0007999400000000 ] - [ 0.0013748000000000, -0.0001078000000000, -0.0009347000000000 ] - [ 0.0015941900000000, 0.0002197400000000, -0.0007150500000000 ] - [ 0.0010366600000000, 0.0001657500000000, -0.0012077500000000 ] - [ 0.0011127000000000, 0.0004433800000000, -0.0013139700000000 ] - [ -0.0001963500000000, -0.0030541200000000, -0.0006930600000000 ] - [ 0.0005061300000000, 0.0023908400000000, -0.0007230900000000 ] - [ 0.0026879100000000, 0.0002536000000000, -0.0006388600000000 ] - [ 0.0027452700000000, 0.0000584800000000, -0.0006888100000000 ] - [ 0.0015686000000000, 0.0029546100000000, 0.0011700000000000 ] - [ -0.0026865200000000, -0.0000387800000000, -0.0005446600000000 ] - [ 0.0009523800000000, 0.0027129200000000, -0.0023058300000000 ] - [ -0.0025507700000000, -0.0001207400000000, -0.0006509900000000 ] - [ 0.0026247800000000, 0.0001799700000000, -0.0005733300000000 ] - [ -0.0010599500000000, -0.0070703700000000, -0.0005883200000000 ] - [ 0.0025740800000000, -0.0000025800000000, -0.0005876800000000 ] - [ 0.0024168100000000, -0.0005871900000000, -0.0005253300000000 ] - [ -0.0032157600000000, 0.0000269400000000, -0.0005234400000000 ] - [ -0.0026066300000000, 0.0000778000000000, -0.0005409800000000 ] - [ -0.0033684100000000, -0.0000948700000000, -0.0007439700000000 ] - [ -0.0026608900000000, 0.0000871800000000, -0.0007044500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006023700000000, -0.1983445200000000, -0.0050892200000000 ] - [ 0.0051963400000000, 0.0017453600000000, -0.0023886100000000 ] - [ 0.0045023900000000, 0.0009841900000000, -0.0019316700000000 ] - [ 0.0050534600000000, 0.0015601500000000, -0.0024368000000000 ] - [ -0.0047808100000000, -0.0008431900000000, -0.0025961800000000 ] - [ -0.0069054700000000, -0.0015778300000000, -0.0017009600000000 ] - [ -0.0047984200000000, -0.0008425700000000, -0.0021997400000000 ] - [ -0.0066639900000000, -0.0015754700000000, -0.0019318800000000 ] - [ 0.0049739200000000, -0.0002514700000000, -0.0013205300000000 ] - [ 0.0046774700000000, -0.0014194900000000, -0.0023281900000000 ] - [ 0.0052216700000000, -0.0009960000000000, -0.0025494700000000 ] - [ 0.0051066900000000, -0.0017959100000000, -0.0023387600000000 ] - [ -0.0062191600000000, 0.0006155300000000, -0.0030283300000000 ] - [ -0.0032755700000000, 0.0009204300000000, -0.0020531200000000 ] - [ -0.0063346900000000, 0.0009098300000000, -0.0019682900000000 ] - [ -0.0039326600000000, 0.0006248900000000, -0.0033197700000000 ] - [ -0.0013443800000000, 0.0017864100000000, 0.0004743700000000 ] - [ -0.0016841100000000, 0.0013147900000000, 0.0003925100000000 ] - [ -0.0015862000000000, 0.0014307500000000, 0.0004618500000000 ] - [ -0.0020990900000000, 0.0013055200000000, 0.0003958200000000 ] - [ 0.0021804100000000, -0.0014281500000000, 0.0006328500000000 ] - [ 0.0012808900000000, -0.0008445400000000, 0.0004091100000000 ] - [ 0.0023739800000000, -0.0012393600000000, 0.0002980500000000 ] - [ 0.0015398900000000, -0.0008791900000000, 0.0004540000000000 ] - [ 0.0420511900000000, 0.0822481000000000, 0.0012985200000000 ] - [ -0.0017089400000000, -0.0017447600000000, 0.0004641900000000 ] - [ -0.0019138400000000, -0.0008458200000000, 0.0004271300000000 ] - [ -0.0016435400000000, -0.0016112500000000, 0.0004211300000000 ] - [ 0.0015629600000000, 0.0010218800000000, 0.0005619900000000 ] - [ 0.0015604500000000, 0.0016370000000000, -0.0007494500000000 ] - [ 0.0016283700000000, 0.0010087600000000, 0.0002993200000000 ] - [ 0.0016838300000000, 0.0019492300000000, 0.0009479800000000 ] - [ 0.0035421200000000, -0.0062782200000000, 0.0124782900000000 ] - [ 0.0044375800000000, -0.0041845100000000, 0.0130223100000000 ] - [ 0.0035568600000000, -0.0058866400000000, 0.0121690300000000 ] - [ 0.0037790400000000, -0.0056803000000000, 0.0118701700000000 ] - [ -0.0039054900000000, 0.0081600500000000, 0.0112911500000000 ] - [ -0.0038126200000000, 0.0057084000000000, 0.0121994800000000 ] - [ -0.0023018500000000, 0.0224924800000000, 0.0102164700000000 ] - [ -0.0038179400000000, 0.0056433900000000, 0.0122436300000000 ] - [ 0.0041420700000000, 0.0060693400000000, 0.0127270900000000 ] - [ 0.0034640500000000, 0.0063309200000000, 0.0113568600000000 ] - [ 0.0044219200000000, 0.0054029300000000, 0.0118364000000000 ] - [ 0.0036205500000000, 0.0059779400000000, 0.0124328700000000 ] - [ -0.0038960100000000, -0.0059884300000000, 0.0122321800000000 ] - [ -0.0037452500000000, -0.0058868000000000, 0.0121849900000000 ] - [ -0.0028230000000000, -0.0033660000000000, 0.0139664900000000 ] - [ -0.0032722900000000, -0.0066953300000000, 0.0125383600000000 ] - [ -0.0015619700000000, -0.0042702100000000, 0.0022821700000000 ] - [ -0.0360846000000000, 0.0781686100000000, 0.0042098800000000 ] - [ -0.0014714400000000, -0.0040751800000000, 0.0023279100000000 ] - [ -0.0014907300000000, -0.0036957300000000, 0.0020244100000000 ] - [ 0.0020541900000000, 0.0044904600000000, 0.0007500300000000 ] - [ 0.0013900500000000, 0.0035917000000000, 0.0024867200000000 ] - [ 0.0019640600000000, 0.0047800400000000, 0.0034222200000000 ] - [ 0.0014155700000000, 0.0036611900000000, 0.0024488900000000 ] - [ -0.0016517700000000, 0.0036190000000000, 0.0022131700000000 ] - [ -0.0014243000000000, 0.0038882000000000, 0.0023301100000000 ] - [ -0.0016146200000000, 0.0039298200000000, 0.0024673100000000 ] - [ -0.0016816300000000, 0.0042017000000000, 0.0019972800000000 ] - [ 0.0012327900000000, -0.0029840900000000, 0.0021332900000000 ] - [ 0.0006572700000000, -0.0040524200000000, 0.0020731200000000 ] - [ 0.0013520700000000, -0.0030896600000000, 0.0022725400000000 ] - [ 0.0005949200000000, -0.0039775400000000, 0.0027783600000000 ] - [ -0.0018656100000000, 0.0035510700000000, -0.0111134000000000 ] - [ -0.0015002800000000, 0.0038908800000000, -0.0111999600000000 ] - [ -0.0020408700000000, 0.0031952900000000, -0.0115192900000000 ] - [ -0.0027057100000000, 0.0071640800000000, -0.0136174800000000 ] - [ -0.0029583200000000, 0.0142848400000000, -0.0176841800000000 ] - [ 0.0017441300000000, -0.0040039500000000, -0.0111798900000000 ] - [ 0.0020914100000000, -0.0023781300000000, -0.0113036500000000 ] - [ 0.0018307700000000, -0.0039689500000000, -0.0112558800000000 ] - [ -0.0011038800000000, -0.0040541200000000, -0.0108074800000000 ] - [ -0.0031074500000000, -0.0052819000000000, -0.0123466700000000 ] - [ -0.0012711700000000, -0.0036647900000000, -0.0117143100000000 ] - [ -0.0022053600000000, -0.0028926900000000, -0.0104881300000000 ] - [ 0.0009291200000000, 0.0041645800000000, -0.0124692100000000 ] - [ 0.0022214200000000, 0.0032615700000000, -0.0113855200000000 ] - [ 0.0018413200000000, 0.0037970000000000, -0.0112998800000000 ] - [ 0.0019319600000000, 0.0038544800000000, -0.0113684500000000 ] - [ -0.0020037200000000, -0.0004467000000000, -0.0000792400000000 ] - [ -0.0021437100000000, 0.0001018400000000, -0.0008847200000000 ] - [ -0.0000205800000000, -0.0242254600000000, -0.0021878700000000 ] - [ -0.0020916100000000, 0.0005768200000000, -0.0008471700000000 ] - [ 0.0021490700000000, 0.0007211800000000, -0.0008277900000000 ] - [ 0.0077716300000000, 0.0002753600000000, 0.0134546600000000 ] - [ 0.0021330100000000, 0.0006757400000000, -0.0007150300000000 ] - [ 0.0033202300000000, -0.0013477100000000, -0.0032909900000000 ] - [ -0.0022503400000000, -0.0004731300000000, -0.0007274100000000 ] - [ -0.0016830800000000, 0.0008208500000000, -0.0004470000000000 ] - [ -0.0088299800000000, 0.0030088500000000, 0.0013182200000000 ] - [ -0.0019126000000000, 0.0006495100000000, -0.0009173800000000 ] - [ 0.0022873300000000, -0.0001867900000000, -0.0012690100000000 ] - [ 0.0022818500000000, -0.0003794400000000, -0.0005979800000000 ] - [ 0.0020802800000000, -0.0006000800000000, -0.0009794700000000 ] - [ 0.0025904400000000, -0.0010495700000000, -0.0003255100000000 ] - [ 0.0050451100000000, 0.0039963500000000, -0.0003903000000000 ] - [ -0.0008720400000000, 0.0040295300000000, -0.0013741600000000 ] - [ 0.0027581300000000, 0.0001122000000000, -0.0006343600000000 ] - [ 0.0024217700000000, 0.0000604400000000, -0.0003313700000000 ] - [ -0.0042954500000000, 0.0003254100000000, -0.0056115200000000 ] - [ -0.0026366100000000, 0.0004390100000000, -0.0005238100000000 ] - [ -0.0045004800000000, -0.0002311000000000, 0.0034247900000000 ] - [ -0.0026281900000000, 0.0001602100000000, -0.0007185500000000 ] - [ 0.0025238100000000, 0.0002729900000000, -0.0005964200000000 ] - [ 0.0066507100000000, 0.0006809700000000, -0.0006954000000000 ] - [ 0.0024991500000000, 0.0001797400000000, -0.0006345200000000 ] - [ 0.0027795100000000, -0.0004465300000000, -0.0003710300000000 ] - [ -0.0027879200000000, -0.0002228000000000, -0.0008355200000000 ] - [ -0.0025814300000000, 0.0003523000000000, -0.0005487900000000 ] - [ -0.0026808000000000, 0.0001079600000000, -0.0004120200000000 ] - [ -0.0025800000000000, 0.0003143800000000, -0.0006609800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0034536600000000, 0.2019967500000000, 0.0006106900000000 ] - [ 0.0049530800000000, 0.0008267400000000, -0.0024637400000000 ] - [ 0.0056268000000000, 0.0015890900000000, -0.0029237000000000 ] - [ 0.0050922500000000, 0.0010117400000000, -0.0024152900000000 ] - [ -0.0053624600000000, -0.0017302900000000, -0.0022475900000000 ] - [ -0.0032545200000000, -0.0010018600000000, -0.0031663500000000 ] - [ -0.0053435100000000, -0.0017297700000000, -0.0026612100000000 ] - [ -0.0035123300000000, -0.0009995600000000, -0.0028806100000000 ] - [ 0.0052012000000000, -0.0023176000000000, -0.0035490300000000 ] - [ 0.0054562600000000, -0.0011555900000000, -0.0025212700000000 ] - [ 0.0049256200000000, -0.0015787800000000, -0.0023008300000000 ] - [ 0.0050352000000000, -0.0007816800000000, -0.0025118400000000 ] - [ -0.0039280100000000, 0.0019461700000000, -0.0018280400000000 ] - [ -0.0068808700000000, 0.0016624200000000, -0.0027979900000000 ] - [ -0.0038148500000000, 0.0016517500000000, -0.0028797600000000 ] - [ -0.0062173300000000, 0.0019555000000000, -0.0015264900000000 ] - [ -0.0019384600000000, 0.0011203900000000, 0.0004063500000000 ] - [ -0.0015959300000000, 0.0015822400000000, 0.0004850800000000 ] - [ -0.0017009900000000, 0.0014651800000000, 0.0004153800000000 ] - [ -0.0011831700000000, 0.0015933900000000, 0.0004825800000000 ] - [ 0.0010996200000000, -0.0014690100000000, 0.0002482700000000 ] - [ 0.0020048100000000, -0.0020575400000000, 0.0004672100000000 ] - [ 0.0009064200000000, -0.0016567700000000, 0.0005800700000000 ] - [ 0.0017432000000000, -0.0020213300000000, 0.0004259500000000 ] - [ -0.0424964400000000, -0.0821923800000000, -0.0002865400000000 ] - [ -0.0015775800000000, -0.0011490800000000, 0.0004143800000000 ] - [ -0.0013618900000000, -0.0020518700000000, 0.0004525200000000 ] - [ -0.0016416600000000, -0.0012850000000000, 0.0004576700000000 ] - [ 0.0017220900000000, 0.0018755300000000, 0.0003149300000000 ] - [ 0.0017367700000000, 0.0012550300000000, 0.0016191500000000 ] - [ 0.0016556200000000, 0.0018881300000000, 0.0005803800000000 ] - [ 0.0016157300000000, 0.0009484000000000, -0.0000736400000000 ] - [ 0.0041014300000000, -0.0055711900000000, 0.0118854300000000 ] - [ 0.0031998900000000, -0.0076488900000000, 0.0113757000000000 ] - [ 0.0040822800000000, -0.0059729600000000, 0.0122059300000000 ] - [ 0.0038590100000000, -0.0061758800000000, 0.0124970000000000 ] - [ -0.0037161500000000, 0.0036861000000000, 0.0131039200000000 ] - [ -0.0038260200000000, 0.0061495500000000, 0.0121727900000000 ] - [ -0.0050090500000000, -0.0106535000000000, 0.0137555500000000 ] - [ -0.0038214000000000, 0.0062131300000000, 0.0121304900000000 ] - [ 0.0034999100000000, 0.0057918500000000, 0.0116496100000000 ] - [ 0.0041847900000000, 0.0055241700000000, 0.0130242500000000 ] - [ 0.0032157000000000, 0.0064530700000000, 0.0125353500000000 ] - [ 0.0040156200000000, 0.0058780200000000, 0.0119383000000000 ] - [ -0.0037430800000000, -0.0058681500000000, 0.0121397000000000 ] - [ -0.0038907300000000, -0.0059667000000000, 0.0121881700000000 ] - [ -0.0048417600000000, -0.0085416200000000, 0.0103939200000000 ] - [ -0.0043529500000000, -0.0051751400000000, 0.0118433200000000 ] - [ -0.0014190200000000, -0.0035136300000000, 0.0024960300000000 ] - [ 0.0357888200000000, -0.0898367500000000, 0.0002013600000000 ] - [ -0.0015072900000000, -0.0037070800000000, 0.0024516000000000 ] - [ -0.0014810800000000, -0.0040883700000000, 0.0027564600000000 ] - [ 0.0009178200000000, 0.0032889400000000, 0.0040454000000000 ] - [ 0.0015891200000000, 0.0041945500000000, 0.0022896400000000 ] - [ 0.0010231500000000, 0.0029989300000000, 0.0013416200000000 ] - [ 0.0015624800000000, 0.0041232900000000, 0.0023318200000000 ] - [ -0.0013460900000000, 0.0041668200000000, 0.0025666000000000 ] - [ -0.0015522200000000, 0.0038994400000000, 0.0024485300000000 ] - [ -0.0013674200000000, 0.0038546000000000, 0.0023078200000000 ] - [ -0.0013005400000000, 0.0035861300000000, 0.0027750500000000 ] - [ 0.0017466800000000, -0.0047942500000000, 0.0026462100000000 ] - [ 0.0023209000000000, -0.0037292000000000, 0.0027081300000000 ] - [ 0.0016269500000000, -0.0046895700000000, 0.0025109700000000 ] - [ 0.0023803800000000, -0.0038034200000000, 0.0020006600000000 ] - [ -0.0016055600000000, 0.0037782600000000, -0.0112326200000000 ] - [ -0.0019723200000000, 0.0034406600000000, -0.0111384400000000 ] - [ -0.0014247900000000, 0.0041464900000000, -0.0108135000000000 ] - [ -0.0007754800000000, 0.0002371700000000, -0.0087854100000000 ] - [ 0.0067725600000000, -0.0217448100000000, -0.0043233200000000 ] - [ 0.0017260400000000, -0.0033257600000000, -0.0111654000000000 ] - [ 0.0013968100000000, -0.0049554800000000, -0.0110503800000000 ] - [ 0.0016406200000000, -0.0033600800000000, -0.0110871900000000 ] - [ -0.0023695400000000, -0.0032755700000000, -0.0115367900000000 ] - [ -0.0003560400000000, -0.0020394900000000, -0.0099920200000000 ] - [ -0.0021949000000000, -0.0036635000000000, -0.0106335900000000 ] - [ -0.0012560300000000, -0.0044429400000000, -0.0118620400000000 ] - [ 0.0025247400000000, 0.0031424100000000, -0.0098612100000000 ] - [ 0.0012590000000000, 0.0040617600000000, -0.0109660600000000 ] - [ 0.0016288400000000, 0.0035334700000000, -0.0110444300000000 ] - [ 0.0015423700000000, 0.0034808100000000, -0.0109783100000000 ] - [ -0.0023218700000000, 0.0003487100000000, -0.0015626600000000 ] - [ -0.0021777500000000, -0.0002079100000000, -0.0007519600000000 ] - [ -0.0042682200000000, 0.0241235500000000, 0.0005762400000000 ] - [ -0.0022241000000000, -0.0006795400000000, -0.0007922200000000 ] - [ 0.0021719200000000, -0.0006184100000000, -0.0008102300000000 ] - [ -0.0034935500000000, -0.0001470300000000, -0.0151739800000000 ] - [ 0.0021882700000000, -0.0005726600000000, -0.0009255500000000 ] - [ 0.0009650600000000, 0.0014864700000000, 0.0016464800000000 ] - [ -0.0020644400000000, 0.0005737000000000, -0.0009115100000000 ] - [ -0.0026336700000000, -0.0007225300000000, -0.0011953600000000 ] - [ 0.0044907700000000, -0.0029438400000000, -0.0029537200000000 ] - [ -0.0024086600000000, -0.0005501300000000, -0.0007236200000000 ] - [ 0.0020379800000000, 0.0000922500000000, -0.0003707400000000 ] - [ 0.0020433200000000, 0.0002648500000000, -0.0010375600000000 ] - [ 0.0022455800000000, 0.0005047800000000, -0.0006557800000000 ] - [ 0.0017380500000000, 0.0009292700000000, -0.0013060600000000 ] - [ 0.0001396800000000, -0.0038751100000000, -0.0008097700000000 ] - [ 0.0060558400000000, -0.0038708400000000, 0.0001644900000000 ] - [ 0.0024473300000000, 0.0000363700000000, -0.0005603500000000 ] - [ 0.0027835800000000, 0.0000864300000000, -0.0008609600000000 ] - [ -0.0009248400000000, -0.0004883400000000, 0.0044093500000000 ] - [ -0.0025676700000000, -0.0005889700000000, -0.0006691200000000 ] - [ -0.0007194400000000, 0.0000683000000000, -0.0046192400000000 ] - [ -0.0025771100000000, -0.0003100900000000, -0.0004776100000000 ] - [ 0.0026832500000000, -0.0004200100000000, -0.0005985400000000 ] - [ -0.0014628300000000, -0.0008098600000000, -0.0004973100000000 ] - [ 0.0027082100000000, -0.0003283300000000, -0.0005602900000000 ] - [ 0.0024288000000000, 0.0003038100000000, -0.0008245300000000 ] - [ -0.0024083200000000, 0.0003710400000000, -0.0003607400000000 ] - [ -0.0026273000000000, -0.0002055300000000, -0.0006420700000000 ] - [ -0.0025145100000000, 0.0000412000000000, -0.0007797400000000 ] - [ -0.0026281100000000, -0.0001676100000000, -0.0005386600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0061633600000000, -0.0017128600000000, -0.2159291600000000 ] - [ 0.0051509100000000, 0.0013240500000000, -0.0024851200000000 ] - [ 0.0047900100000000, 0.0017854900000000, -0.0010094700000000 ] - [ 0.0050646500000000, 0.0012764700000000, -0.0023168200000000 ] - [ -0.0054119800000000, -0.0015174200000000, -0.0022836800000000 ] - [ -0.0064741900000000, -0.0017677300000000, -0.0027710900000000 ] - [ -0.0049272800000000, -0.0011124200000000, -0.0022873500000000 ] - [ -0.0040441900000000, -0.0020276200000000, -0.0027842400000000 ] - [ 0.0042143500000000, -0.0024098700000000, -0.0003418100000000 ] - [ 0.0047620400000000, -0.0013873700000000, -0.0026246200000000 ] - [ 0.0052166200000000, -0.0011625600000000, -0.0020668900000000 ] - [ 0.0051548500000000, -0.0013734300000000, -0.0021244900000000 ] - [ -0.0054692000000000, 0.0003906500000000, -0.0027249100000000 ] - [ -0.0051011800000000, 0.0017377900000000, -0.0023841500000000 ] - [ -0.0047701100000000, 0.0016643400000000, -0.0023839800000000 ] - [ -0.0051738600000000, 0.0006836100000000, -0.0027215900000000 ] - [ -0.0016702300000000, 0.0016590100000000, -0.0002851200000000 ] - [ -0.0014811300000000, 0.0014859600000000, 0.0004899200000000 ] - [ -0.0016687600000000, 0.0014086700000000, 0.0003028500000000 ] - [ -0.0017352400000000, 0.0014290800000000, 0.0003737800000000 ] - [ 0.0014107900000000, -0.0011402200000000, 0.0005490300000000 ] - [ 0.0015123300000000, -0.0019718000000000, 0.0008970700000000 ] - [ 0.0019425200000000, -0.0020065200000000, 0.0003452100000000 ] - [ 0.0018885300000000, -0.0008541700000000, 0.0007420300000000 ] - [ 0.0004500100000000, 0.0003549000000000, 0.0169631900000000 ] - [ -0.0016396600000000, -0.0014834600000000, 0.0005030900000000 ] - [ -0.0018871000000000, -0.0014162500000000, -0.0009895900000000 ] - [ -0.0016354000000000, -0.0014623800000000, 0.0003822600000000 ] - [ 0.0019613500000000, 0.0015845600000000, 0.0002449700000000 ] - [ 0.0047639100000000, 0.0002330900000000, 0.0008225600000000 ] - [ 0.0013811000000000, 0.0012941700000000, 0.0002718100000000 ] - [ 0.0000977100000000, 0.0022814300000000, 0.0009176400000000 ] - [ 0.0038755800000000, -0.0056896500000000, 0.0124179900000000 ] - [ 0.0038208600000000, -0.0056319900000000, 0.0125306600000000 ] - [ 0.0037985100000000, -0.0061524600000000, 0.0119800200000000 ] - [ 0.0035055100000000, -0.0056651400000000, 0.0119028400000000 ] - [ -0.0036630600000000, 0.0056845400000000, 0.0122490900000000 ] - [ -0.0038583600000000, 0.0059187600000000, 0.0120263500000000 ] - [ -0.0533290600000000, 0.0014009000000000, 0.1057954300000000 ] - [ -0.0037821500000000, 0.0058655800000000, 0.0123020000000000 ] - [ 0.0030278000000000, 0.0060824600000000, 0.0128351300000000 ] - [ 0.0030929600000000, 0.0055786900000000, 0.0126118700000000 ] - [ 0.0042422200000000, 0.0055512900000000, 0.0119355600000000 ] - [ 0.0044361500000000, 0.0068899000000000, 0.0117598100000000 ] - [ -0.0039557300000000, -0.0059029800000000, 0.0118526300000000 ] - [ -0.0038214600000000, -0.0059436300000000, 0.0119697400000000 ] - [ -0.0031947400000000, -0.0050021700000000, 0.0125417400000000 ] - [ -0.0034955000000000, -0.0061990400000000, 0.0125108400000000 ] - [ -0.0014756900000000, -0.0039172500000000, 0.0024408300000000 ] - [ -0.0023033300000000, 0.0013620200000000, 0.0201637000000000 ] - [ -0.0015247500000000, -0.0039310000000000, 0.0023474200000000 ] - [ -0.0019454300000000, -0.0045872600000000, 0.0004745800000000 ] - [ 0.0021642900000000, 0.0038187600000000, 0.0020883700000000 ] - [ 0.0014665200000000, 0.0041528000000000, 0.0022808300000000 ] - [ 0.0010133900000000, 0.0049934000000000, 0.0027205900000000 ] - [ 0.0015516800000000, 0.0035872000000000, 0.0024874700000000 ] - [ 0.0008181800000000, 0.0033053200000000, 0.0025451100000000 ] - [ -0.0013970100000000, 0.0039567700000000, 0.0024858100000000 ] - [ -0.0016293500000000, 0.0039275000000000, 0.0022717100000000 ] - [ -0.0015428400000000, 0.0039503500000000, 0.0023116400000000 ] - [ 0.0013677100000000, -0.0032005600000000, 0.0020415700000000 ] - [ 0.0014245400000000, -0.0043117700000000, 0.0021526100000000 ] - [ 0.0012006600000000, -0.0044824700000000, 0.0039074200000000 ] - [ 0.0015147900000000, -0.0035188400000000, 0.0026880400000000 ] - [ -0.0016277300000000, 0.0036446500000000, -0.0112701900000000 ] - [ -0.0014130500000000, 0.0035630900000000, -0.0115692400000000 ] - [ -0.0017566700000000, 0.0034274500000000, -0.0111755400000000 ] - [ -0.0018912200000000, 0.0039648100000000, -0.0107196100000000 ] - [ 0.0552618300000000, -0.0108543300000000, 0.0722915400000000 ] - [ 0.0016023400000000, -0.0036845800000000, -0.0110250000000000 ] - [ 0.0014575100000000, -0.0035026700000000, -0.0111809700000000 ] - [ 0.0018253500000000, -0.0037350200000000, -0.0113603700000000 ] - [ -0.0019732500000000, -0.0032897400000000, -0.0113126500000000 ] - [ -0.0022319300000000, -0.0043655400000000, -0.0116515600000000 ] - [ -0.0012266800000000, -0.0036123300000000, -0.0108465100000000 ] - [ -0.0013576200000000, -0.0030197300000000, -0.0109401100000000 ] - [ 0.0014260800000000, 0.0034898100000000, -0.0106856200000000 ] - [ 0.0019260200000000, 0.0033553200000000, -0.0109568700000000 ] - [ 0.0018471300000000, 0.0036815000000000, -0.0115406900000000 ] - [ 0.0017726600000000, 0.0038042000000000, -0.0114453600000000 ] - [ -0.0018092000000000, -0.0001041400000000, 0.0002047300000000 ] - [ -0.0021708900000000, -0.0000008800000000, -0.0005845300000000 ] - [ -0.0017069900000000, -0.0014708100000000, -0.0021802700000000 ] - [ -0.0021393400000000, 0.0001586400000000, -0.0011127500000000 ] - [ 0.0022739200000000, -0.0000819800000000, -0.0008675300000000 ] - [ -0.0044641400000000, 0.0118482000000000, 0.0048279300000000 ] - [ 0.0020849400000000, 0.0003606700000000, -0.0008094500000000 ] - [ 0.0055006200000000, -0.0055246300000000, 0.0038480500000000 ] - [ -0.0022658700000000, 0.0001841000000000, 0.0001396400000000 ] - [ -0.0020983900000000, 0.0001711800000000, -0.0003364400000000 ] - [ -0.0054533600000000, 0.0052555600000000, -0.0143482000000000 ] - [ -0.0022001400000000, -0.0000275600000000, -0.0011812400000000 ] - [ 0.0026792500000000, -0.0000257600000000, -0.0016064300000000 ] - [ 0.0020576900000000, 0.0003079300000000, -0.0010799700000000 ] - [ 0.0016189300000000, -0.0000015400000000, -0.0005266000000000 ] - [ 0.0019176100000000, -0.0006066500000000, -0.0007885700000000 ] - [ 0.0025777200000000, 0.0001358100000000, -0.0002399500000000 ] - [ 0.0018934100000000, 0.0007121600000000, -0.0005480500000000 ] - [ 0.0026058000000000, 0.0000663500000000, -0.0003073100000000 ] - [ 0.0026622400000000, 0.0000608400000000, -0.0001284700000000 ] - [ -0.0054565500000000, -0.0050050900000000, 0.0038922900000000 ] - [ -0.0025387100000000, 0.0001926500000000, -0.0005935600000000 ] - [ -0.0004557200000000, 0.0038654100000000, 0.0032991400000000 ] - [ -0.0025825300000000, -0.0002729200000000, -0.0006380300000000 ] - [ 0.0026843100000000, 0.0000689700000000, -0.0008189800000000 ] - [ 0.0020282600000000, -0.0010233100000000, -0.0077453400000000 ] - [ 0.0026060800000000, -0.0000731300000000, -0.0003254200000000 ] - [ 0.0025908100000000, -0.0001057400000000, 0.0000406200000000 ] - [ -0.0018134000000000, -0.0002187000000000, -0.0005008400000000 ] - [ -0.0025929700000000, 0.0001204600000000, -0.0005650800000000 ] - [ -0.0032770800000000, 0.0002878100000000, -0.0003250900000000 ] - [ -0.0026354700000000, 0.0002019500000000, -0.0006262800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0105221500000000, 0.0039687300000000, 0.2106755800000000 ] - [ 0.0049986100000000, 0.0012488100000000, -0.0023679300000000 ] - [ 0.0053496300000000, 0.0007931900000000, -0.0038433400000000 ] - [ 0.0050809000000000, 0.0012975900000000, -0.0025349000000000 ] - [ -0.0047285200000000, -0.0010558300000000, -0.0025651700000000 ] - [ -0.0036654700000000, -0.0008189900000000, -0.0020689300000000 ] - [ -0.0052127600000000, -0.0014607100000000, -0.0025689300000000 ] - [ -0.0060827600000000, -0.0005617000000000, -0.0020820900000000 ] - [ 0.0058835700000000, -0.0001809600000000, -0.0045018900000000 ] - [ 0.0053735600000000, -0.0011939600000000, -0.0022225700000000 ] - [ 0.0049282000000000, -0.0014108400000000, -0.0027852400000000 ] - [ 0.0049904000000000, -0.0011999400000000, -0.0027273800000000 ] - [ -0.0046868800000000, 0.0021835300000000, -0.0021326300000000 ] - [ -0.0050432200000000, 0.0008259600000000, -0.0024646500000000 ] - [ -0.0053785500000000, 0.0009194300000000, -0.0024643700000000 ] - [ -0.0049777900000000, 0.0018834900000000, -0.0021294100000000 ] - [ -0.0016069200000000, 0.0012253400000000, 0.0011614000000000 ] - [ -0.0018022600000000, 0.0014109700000000, 0.0003873100000000 ] - [ -0.0016156000000000, 0.0014875600000000, 0.0005749900000000 ] - [ -0.0015495900000000, 0.0014659100000000, 0.0005038800000000 ] - [ 0.0018775100000000, -0.0017539100000000, 0.0003300700000000 ] - [ 0.0017755500000000, -0.0009176000000000, -0.0000107800000000 ] - [ 0.0013458200000000, -0.0008893400000000, 0.0005324000000000 ] - [ 0.0014001100000000, -0.0020383700000000, 0.0001299200000000 ] - [ -0.0040293500000000, -0.0036068800000000, -0.0161162800000000 ] - [ -0.0016471300000000, -0.0014115000000000, 0.0003756900000000 ] - [ -0.0013958700000000, -0.0014723300000000, 0.0018683600000000 ] - [ -0.0016505700000000, -0.0014335100000000, 0.0004958600000000 ] - [ 0.0013200000000000, 0.0013072300000000, 0.0006319800000000 ] - [ -0.0014827800000000, 0.0026663600000000, 0.0000469700000000 ] - [ 0.0019003200000000, 0.0015984100000000, 0.0006072900000000 ] - [ 0.0031774700000000, 0.0006206800000000, -0.0000351700000000 ] - [ 0.0037674200000000, -0.0061613600000000, 0.0119511800000000 ] - [ 0.0038193300000000, -0.0062267800000000, 0.0118337400000000 ] - [ 0.0038392900000000, -0.0057049000000000, 0.0123942000000000 ] - [ 0.0041300200000000, -0.0061893400000000, 0.0124709200000000 ] - [ -0.0039764600000000, 0.0061730300000000, 0.0121433500000000 ] - [ -0.0037794000000000, 0.0059366300000000, 0.0123464100000000 ] - [ 0.0426899900000000, 0.0104221600000000, -0.0777185000000000 ] - [ -0.0038577100000000, 0.0059900100000000, 0.0120716800000000 ] - [ 0.0046075500000000, 0.0057628000000000, 0.0115442600000000 ] - [ 0.0045378200000000, 0.0062843100000000, 0.0117586000000000 ] - [ 0.0033979500000000, 0.0063005900000000, 0.0124346500000000 ] - [ 0.0032063700000000, 0.0049743500000000, 0.0126104000000000 ] - [ -0.0036820000000000, -0.0059525500000000, 0.0125212100000000 ] - [ -0.0038169500000000, -0.0059126800000000, 0.0124028000000000 ] - [ -0.0044189800000000, -0.0068378400000000, 0.0118342700000000 ] - [ -0.0041351500000000, -0.0056641700000000, 0.0118663500000000 ] - [ -0.0015049100000000, -0.0038674000000000, 0.0023374900000000 ] - [ -0.0008710800000000, -0.0088307900000000, -0.0153437200000000 ] - [ -0.0014556100000000, -0.0038546600000000, 0.0024295800000000 ] - [ -0.0010353800000000, -0.0032012400000000, 0.0042933900000000 ] - [ 0.0008079100000000, 0.0039790300000000, 0.0026881900000000 ] - [ 0.0015095700000000, 0.0036309300000000, 0.0024992100000000 ] - [ 0.0019522600000000, 0.0028072600000000, 0.0020516700000000 ] - [ 0.0014243700000000, 0.0041967500000000, 0.0022929400000000 ] - [ -0.0037421700000000, 0.0044637800000000, 0.0022464400000000 ] - [ -0.0015728800000000, 0.0038406400000000, 0.0022915300000000 ] - [ -0.0013486700000000, 0.0038568000000000, 0.0025078100000000 ] - [ -0.0014343200000000, 0.0038336100000000, 0.0024701400000000 ] - [ 0.0016153700000000, -0.0045816800000000, 0.0027418100000000 ] - [ 0.0015557000000000, -0.0034747300000000, 0.0026226700000000 ] - [ 0.0017873100000000, -0.0033098000000000, 0.0008542000000000 ] - [ 0.0014663800000000, -0.0042656800000000, 0.0020909100000000 ] - [ -0.0018440100000000, 0.0036849200000000, -0.0110750800000000 ] - [ -0.0020595600000000, 0.0037700400000000, -0.0107774900000000 ] - [ -0.0017093800000000, 0.0039104100000000, -0.0111616100000000 ] - [ -0.0015757300000000, 0.0033541300000000, -0.0116061500000000 ] - [ -0.0548299100000000, 0.0039237600000000, -0.0978634200000000 ] - [ 0.0018672200000000, -0.0036463900000000, -0.0113209100000000 ] - [ 0.0020197200000000, -0.0038286600000000, -0.0111704500000000 ] - [ 0.0016470000000000, -0.0035967200000000, -0.0109850400000000 ] - [ -0.0014943900000000, -0.0040434900000000, -0.0110294300000000 ] - [ -0.0012398200000000, -0.0029641100000000, -0.0106937700000000 ] - [ -0.0022531600000000, -0.0037319800000000, -0.0115071300000000 ] - [ -0.0021165500000000, -0.0043011900000000, -0.0114109500000000 ] - [ 0.0020590700000000, 0.0038492300000000, -0.0116615800000000 ] - [ 0.0015505800000000, 0.0039736800000000, -0.0113917900000000 ] - [ 0.0016253200000000, 0.0036507000000000, -0.0108055200000000 ] - [ 0.0016985700000000, 0.0035256100000000, -0.0108991900000000 ] - [ -0.0025059700000000, -0.0000008500000000, -0.0018432900000000 ] - [ -0.0021491900000000, -0.0001024500000000, -0.0010520600000000 ] - [ -0.0027071400000000, 0.0013781900000000, 0.0005045900000000 ] - [ -0.0021807800000000, -0.0002621200000000, -0.0005242300000000 ] - [ 0.0020515200000000, 0.0001907900000000, -0.0007677000000000 ] - [ 0.0088223700000000, -0.0118485500000000, -0.0065075600000000 ] - [ 0.0022413700000000, -0.0002521000000000, -0.0008247800000000 ] - [ -0.0011778900000000, 0.0055999100000000, -0.0054616300000000 ] - [ -0.0020543700000000, -0.0000806600000000, -0.0017754800000000 ] - [ -0.0022236200000000, -0.0000665700000000, -0.0012989000000000 ] - [ 0.0011187200000000, -0.0050856800000000, 0.0127070300000000 ] - [ -0.0021208400000000, 0.0001295100000000, -0.0004570800000000 ] - [ 0.0016365200000000, -0.0000804700000000, -0.0000415000000000 ] - [ 0.0022545100000000, -0.0004125800000000, -0.0005581200000000 ] - [ 0.0026926100000000, -0.0001023300000000, -0.0011127200000000 ] - [ 0.0023956100000000, 0.0005037100000000, -0.0008532000000000 ] - [ 0.0026043500000000, -0.0000190800000000, -0.0009571400000000 ] - [ 0.0032888200000000, -0.0005357500000000, -0.0006528200000000 ] - [ 0.0026012600000000, 0.0000818900000000, -0.0008880900000000 ] - [ 0.0025443900000000, 0.0000870200000000, -0.0010650900000000 ] - [ 0.0002662200000000, 0.0048985000000000, -0.0051171200000000 ] - [ -0.0026674100000000, -0.0003395800000000, -0.0006005300000000 ] - [ -0.0047394000000000, -0.0039826000000000, -0.0044753900000000 ] - [ -0.0026233400000000, 0.0001240300000000, -0.0005578200000000 ] - [ 0.0025235800000000, -0.0002121800000000, -0.0003763600000000 ] - [ 0.0032023100000000, 0.0008645000000000, 0.0065471700000000 ] - [ 0.0025998800000000, -0.0000730700000000, -0.0008693900000000 ] - [ 0.0026157600000000, -0.0000431800000000, -0.0012353400000000 ] - [ -0.0033902600000000, 0.0003656000000000, -0.0006949500000000 ] - [ -0.0026148200000000, 0.0000277400000000, -0.0006288600000000 ] - [ -0.0019278300000000, -0.0001417900000000, -0.0008713400000000 ] - [ -0.0025726300000000, -0.0000536800000000, -0.0005706300000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0038132000000000, 0.0015869600000000, -0.0024585200000000 ] - [ 0.0050212800000000, 0.0012423800000000, -0.0022647500000000 ] - [ 0.0049180500000000, 0.0013438800000000, -0.0024523500000000 ] - [ 0.0051856300000000, 0.0008269800000000, -0.0025188500000000 ] - [ -0.0051404700000000, -0.0005523200000000, -0.0027259500000000 ] - [ -0.0053391000000000, -0.0013846300000000, -0.0026737000000000 ] - [ -0.0052075500000000, -0.0007459100000000, -0.0021916400000000 ] - [ -0.0050061500000000, -0.0016439000000000, -0.0022914200000000 ] - [ 0.0555346200000000, -0.0424233000000000, -0.0002244500000000 ] - [ 0.0051019700000000, -0.0012198200000000, -0.0024227200000000 ] - [ 0.0057709000000000, -0.0010062000000000, -0.0026718600000000 ] - [ 0.0050767800000000, -0.0012857200000000, -0.0024183900000000 ] - [ -0.0029639500000000, 0.0012562600000000, -0.0008845300000000 ] - [ -0.0048132200000000, 0.0012980600000000, -0.0021620700000000 ] - [ -0.0020577600000000, 0.0013786000000000, -0.0055516500000000 ] - [ -0.0048541100000000, 0.0013645200000000, -0.0027512200000000 ] - [ -0.0872462500000000, 0.0515178100000000, -0.0032751300000000 ] - [ -0.0017306900000000, 0.0014424900000000, 0.0004274400000000 ] - [ -0.0021347100000000, 0.0011007500000000, 0.0004452100000000 ] - [ -0.0016513800000000, 0.0014743600000000, 0.0004499100000000 ] - [ 0.0003220800000000, -0.0017744900000000, 0.0004962100000000 ] - [ 0.0015251800000000, -0.0014151300000000, 0.0005130100000000 ] - [ 0.0003208300000000, -0.0013954200000000, 0.0007725400000000 ] - [ 0.0015252400000000, -0.0014782200000000, 0.0003732000000000 ] - [ -0.0001795300000000, -0.0010553500000000, 0.0004941600000000 ] - [ -0.0015466400000000, -0.0014651200000000, 0.0004316100000000 ] - [ -0.0014908600000000, -0.0015503500000000, 0.0004847600000000 ] - [ -0.0015310600000000, -0.0013663300000000, 0.0004604700000000 ] - [ 0.0019854900000000, 0.0007459900000000, 0.0007633300000000 ] - [ 0.0020941800000000, 0.0015715700000000, 0.0004701000000000 ] - [ 0.0020911800000000, 0.0008692600000000, 0.0000556400000000 ] - [ 0.0019891900000000, 0.0016398900000000, 0.0003608500000000 ] - [ 0.0038677700000000, -0.0062354500000000, 0.0124042400000000 ] - [ 0.0040346500000000, -0.0057073100000000, 0.0127059500000000 ] - [ 0.0039135900000000, -0.0060432500000000, 0.0121653800000000 ] - [ 0.0038534500000000, -0.0057793000000000, 0.0121192500000000 ] - [ -0.0037227800000000, 0.0058779400000000, 0.0122383500000000 ] - [ -0.0039365800000000, 0.0061146100000000, 0.0121477000000000 ] - [ -0.0031749600000000, 0.0053407600000000, 0.0117245000000000 ] - [ -0.0037283100000000, 0.0059512000000000, 0.0121060500000000 ] - [ 0.0042583600000000, 0.0083322100000000, 0.0098392000000000 ] - [ 0.0040483000000000, 0.0056140800000000, 0.0117011300000000 ] - [ 0.0038673800000000, 0.0059789600000000, 0.0129373600000000 ] - [ 0.0038562400000000, 0.0060841300000000, 0.0122699300000000 ] - [ -0.0040784300000000, -0.0061889500000000, 0.0122440900000000 ] - [ -0.0037907900000000, -0.0058419800000000, 0.0122195900000000 ] - [ 0.0062618400000000, -0.0150829600000000, 0.0053345700000000 ] - [ -0.0038829100000000, -0.0058707800000000, 0.0121909400000000 ] - [ -0.0013860600000000, -0.0038984600000000, 0.0023315700000000 ] - [ -0.0003691000000000, -0.0037828500000000, 0.0026182900000000 ] - [ -0.0010981300000000, -0.0034765900000000, 0.0031680800000000 ] - [ -0.0012805800000000, -0.0038733800000000, 0.0024670600000000 ] - [ 0.0016445600000000, 0.0040976800000000, 0.0024540600000000 ] - [ 0.0022114300000000, 0.0038048800000000, 0.0023668300000000 ] - [ 0.0018549200000000, 0.0043710800000000, 0.0018181000000000 ] - [ 0.0021983600000000, 0.0039034500000000, 0.0021494100000000 ] - [ -0.0041375000000000, 0.0018006400000000, 0.0028791500000000 ] - [ -0.0014837300000000, 0.0039270200000000, 0.0023579500000000 ] - [ -0.0018810800000000, 0.0038629100000000, 0.0022399500000000 ] - [ -0.0016001600000000, 0.0039989100000000, 0.0022952900000000 ] - [ 0.0008562300000000, -0.0038880100000000, 0.0022435700000000 ] - [ 0.0013351200000000, -0.0037945300000000, 0.0024637900000000 ] - [ 0.0004544900000000, -0.0037198100000000, 0.0027313900000000 ] - [ 0.0013630800000000, -0.0038333000000000, 0.0024493700000000 ] - [ -0.0015761900000000, 0.0033979400000000, -0.0110525200000000 ] - [ -0.0015598100000000, 0.0038634600000000, -0.0110014300000000 ] - [ -0.0018091300000000, 0.0033916500000000, -0.0114485900000000 ] - [ -0.0015943900000000, 0.0038825400000000, -0.0115580400000000 ] - [ 0.0034039100000000, -0.0040867400000000, -0.0110480400000000 ] - [ 0.0018476900000000, -0.0037347400000000, -0.0112016400000000 ] - [ 0.0017814500000000, -0.0036814500000000, -0.0111586600000000 ] - [ 0.0015786000000000, -0.0033449800000000, -0.0109734000000000 ] - [ -0.0019353500000000, -0.0037297700000000, -0.0116858900000000 ] - [ -0.0017358800000000, -0.0035444900000000, -0.0112095100000000 ] - [ 0.0002513800000000, 0.0025092200000000, -0.0058371100000000 ] - [ -0.0014242500000000, -0.0041284900000000, -0.0105883400000000 ] - [ 0.0112192100000000, -0.0056252600000000, -0.0036833300000000 ] - [ 0.0017080200000000, 0.0036789800000000, -0.0112401600000000 ] - [ 0.0013760000000000, 0.0033245800000000, -0.0108512800000000 ] - [ 0.0017327100000000, 0.0037254000000000, -0.0111846000000000 ] - [ -0.0024490500000000, -0.0001584300000000, -0.0009083500000000 ] - [ -0.0025392800000000, -0.0001144700000000, -0.0008053900000000 ] - [ -0.0062939700000000, -0.0026136400000000, -0.0006041600000000 ] - [ -0.0023404200000000, 0.0000895300000000, -0.0006546100000000 ] - [ 0.0010611900000000, -0.0007518600000000, -0.0006143400000000 ] - [ 0.0016148600000000, 0.0002147400000000, -0.0006309800000000 ] - [ 0.0005235500000000, -0.0013841600000000, -0.0020533400000000 ] - [ 0.0015323700000000, -0.0000125800000000, -0.0009902200000000 ] - [ -0.0017166500000000, 0.0006729500000000, -0.0010278900000000 ] - [ -0.0020021100000000, -0.0001853000000000, -0.0009092900000000 ] - [ 0.0075773300000000, 0.0049232100000000, -0.0008741400000000 ] - [ -0.0020860300000000, 0.0001401200000000, -0.0008291200000000 ] - [ 0.0041804000000000, 0.0020538300000000, -0.0021639300000000 ] - [ 0.0024267800000000, -0.0004070400000000, -0.0008054900000000 ] - [ 0.0042998700000000, 0.0011704200000000, 0.0000862300000000 ] - [ 0.0024176200000000, -0.0003108600000000, -0.0007239400000000 ] - [ 0.0017125900000000, 0.0020648700000000, -0.0006910900000000 ] - [ 0.0025564800000000, -0.0001256100000000, -0.0005971400000000 ] - [ 0.0024718700000000, 0.0003149800000000, -0.0007051700000000 ] - [ 0.0025798500000000, -0.0000799300000000, -0.0006129700000000 ] - [ -0.0031091500000000, 0.0000424400000000, -0.0004218800000000 ] - [ -0.0026719300000000, -0.0001120400000000, -0.0005594900000000 ] - [ -0.0032363100000000, 0.0003315600000000, -0.0008862900000000 ] - [ -0.0026863700000000, -0.0001473200000000, -0.0006332200000000 ] - [ 0.0031995700000000, -0.0006666100000000, -0.0001856500000000 ] - [ 0.0024899700000000, -0.0006957100000000, -0.0006041000000000 ] - [ 0.0027508100000000, -0.0001766300000000, -0.0007795800000000 ] - [ 0.0026546800000000, -0.0001506800000000, -0.0006205600000000 ] - [ -0.0012884600000000, -0.0005805100000000, -0.0009520800000000 ] - [ -0.0026087400000000, 0.0001534600000000, -0.0006288000000000 ] - [ -0.0014301200000000, -0.0003800800000000, -0.0007627500000000 ] - [ -0.0025662200000000, 0.0000423500000000, -0.0005691300000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0063425000000000, 0.0009936400000000, -0.0023952600000000 ] - [ 0.0051232700000000, 0.0013305500000000, -0.0025860300000000 ] - [ 0.0052267200000000, 0.0012293000000000, -0.0023992500000000 ] - [ 0.0049608700000000, 0.0017431100000000, -0.0023332800000000 ] - [ -0.0050089900000000, -0.0020201900000000, -0.0021289300000000 ] - [ -0.0048141000000000, -0.0011817900000000, -0.0021849000000000 ] - [ -0.0049411800000000, -0.0018267500000000, -0.0026583100000000 ] - [ -0.0051490200000000, -0.0009203600000000, -0.0025543800000000 ] - [ -0.0467389100000000, 0.0421049600000000, -0.0047046500000000 ] - [ 0.0050432200000000, -0.0013515700000000, -0.0024301400000000 ] - [ 0.0043733300000000, -0.0015585500000000, -0.0021805400000000 ] - [ 0.0050689200000000, -0.0012877000000000, -0.0024332000000000 ] - [ -0.0071742600000000, 0.0013246800000000, -0.0039642400000000 ] - [ -0.0053254100000000, 0.0012712900000000, -0.0026813400000000 ] - [ -0.0080800400000000, 0.0012023300000000, 0.0006950900000000 ] - [ -0.0052837300000000, 0.0012059100000000, -0.0021095400000000 ] - [ 0.0849014500000000, -0.0515796400000000, 0.0041540800000000 ] - [ -0.0015557500000000, 0.0014542600000000, 0.0004507200000000 ] - [ -0.0011524800000000, 0.0017863400000000, 0.0004322900000000 ] - [ -0.0016340400000000, 0.0014231000000000, 0.0004283500000000 ] - [ 0.0029663000000000, -0.0011230100000000, 0.0003824900000000 ] - [ 0.0017581100000000, -0.0014793800000000, 0.0003653600000000 ] - [ 0.0029649600000000, -0.0015015900000000, 0.0001054900000000 ] - [ 0.0017581800000000, -0.0014168900000000, 0.0005049700000000 ] - [ -0.0031062500000000, -0.0018388300000000, 0.0003853100000000 ] - [ -0.0017380800000000, -0.0014311900000000, 0.0004472500000000 ] - [ -0.0017931800000000, -0.0013469400000000, 0.0003943700000000 ] - [ -0.0017535800000000, -0.0015298900000000, 0.0004185900000000 ] - [ 0.0012979400000000, 0.0021532700000000, 0.0001137600000000 ] - [ 0.0011951200000000, 0.0013274700000000, 0.0004097700000000 ] - [ 0.0011920300000000, 0.0020302100000000, 0.0008236100000000 ] - [ 0.0013018700000000, 0.0012590400000000, 0.0005153400000000 ] - [ 0.0037709300000000, -0.0056213800000000, 0.0119725400000000 ] - [ 0.0036014600000000, -0.0061548300000000, 0.0116709000000000 ] - [ 0.0037241100000000, -0.0058124800000000, 0.0122084700000000 ] - [ 0.0037892100000000, -0.0060709600000000, 0.0122498800000000 ] - [ -0.0039148100000000, 0.0059779000000000, 0.0121342600000000 ] - [ -0.0037016200000000, 0.0057429600000000, 0.0122254700000000 ] - [ -0.0044476800000000, 0.0065224500000000, 0.0126524400000000 ] - [ -0.0039093800000000, 0.0059051100000000, 0.0122664000000000 ] - [ 0.0033764800000000, 0.0035246700000000, 0.0145343600000000 ] - [ 0.0035958600000000, 0.0062348100000000, 0.0126602200000000 ] - [ 0.0037700900000000, 0.0058736300000000, 0.0114389800000000 ] - [ 0.0037810000000000, 0.0057749600000000, 0.0121054800000000 ] - [ -0.0035558000000000, -0.0056729000000000, 0.0121365800000000 ] - [ -0.0038469400000000, -0.0060132700000000, 0.0121539100000000 ] - [ -0.0139957800000000, 0.0033717400000000, 0.0191469500000000 ] - [ -0.0037562500000000, -0.0059854700000000, 0.0121831300000000 ] - [ -0.0015927800000000, -0.0038864200000000, 0.0024469400000000 ] - [ -0.0026095400000000, -0.0040047900000000, 0.0021607900000000 ] - [ -0.0018800200000000, -0.0043048200000000, 0.0016152000000000 ] - [ -0.0016987800000000, -0.0039103100000000, 0.0023114400000000 ] - [ 0.0013382500000000, 0.0036838300000000, 0.0023260700000000 ] - [ 0.0007720300000000, 0.0039792200000000, 0.0024134700000000 ] - [ 0.0011267600000000, 0.0034091800000000, 0.0029628600000000 ] - [ 0.0007861800000000, 0.0038808400000000, 0.0026274700000000 ] - [ 0.0011811600000000, 0.0059216200000000, 0.0019035800000000 ] - [ -0.0014953800000000, 0.0038549900000000, 0.0024219200000000 ] - [ -0.0010994200000000, 0.0039170400000000, 0.0025430000000000 ] - [ -0.0013798400000000, 0.0037854600000000, 0.0024835300000000 ] - [ 0.0021224800000000, -0.0038975100000000, 0.0025334600000000 ] - [ 0.0016424900000000, -0.0039880000000000, 0.0023147500000000 ] - [ 0.0025184200000000, -0.0040627400000000, 0.0020614100000000 ] - [ 0.0016143700000000, -0.0039492100000000, 0.0023308900000000 ] - [ -0.0018947100000000, 0.0039318700000000, -0.0112905300000000 ] - [ -0.0019072400000000, 0.0034721500000000, -0.0113387800000000 ] - [ -0.0016625800000000, 0.0039408900000000, -0.0108980600000000 ] - [ -0.0018745300000000, 0.0034389200000000, -0.0107913800000000 ] - [ 0.0000929100000000, -0.0032450100000000, -0.0113069600000000 ] - [ 0.0016242200000000, -0.0035962400000000, -0.0111428800000000 ] - [ 0.0016902600000000, -0.0036494000000000, -0.0111851000000000 ] - [ 0.0018924200000000, -0.0039837500000000, -0.0113699700000000 ] - [ -0.0015383600000000, -0.0036046500000000, -0.0106605000000000 ] - [ -0.0017367300000000, -0.0037834200000000, -0.0111360700000000 ] - [ -0.0037137000000000, -0.0098167500000000, -0.0164884000000000 ] - [ -0.0020400700000000, -0.0032126300000000, -0.0117423300000000 ] - [ -0.0078528000000000, 0.0130959000000000, -0.0187780700000000 ] - [ 0.0017624400000000, 0.0036517000000000, -0.0111060600000000 ] - [ 0.0021004400000000, 0.0040008200000000, -0.0114995700000000 ] - [ 0.0017391500000000, 0.0036060300000000, -0.0111599400000000 ] - [ -0.0018716500000000, 0.0000585500000000, -0.0007316900000000 ] - [ -0.0017810200000000, 0.0000091200000000, -0.0008347300000000 ] - [ 0.0019741100000000, 0.0025273200000000, -0.0010392100000000 ] - [ -0.0019770300000000, -0.0001937000000000, -0.0009847500000000 ] - [ 0.0032536100000000, 0.0008519700000000, -0.0010256200000000 ] - [ 0.0027022600000000, -0.0001138100000000, -0.0010042800000000 ] - [ 0.0037858300000000, 0.0014780400000000, 0.0004022800000000 ] - [ 0.0027844600000000, 0.0001138500000000, -0.0006506100000000 ] - [ -0.0025970800000000, -0.0005631000000000, -0.0006156300000000 ] - [ -0.0023164900000000, 0.0002860600000000, -0.0007300600000000 ] - [ -0.0113805900000000, -0.0043431500000000, -0.0006867100000000 ] - [ -0.0022317900000000, -0.0000327200000000, -0.0008102900000000 ] - [ 0.0001226200000000, -0.0021619800000000, 0.0005149500000000 ] - [ 0.0018958200000000, 0.0002972300000000, -0.0008333600000000 ] - [ 0.0000146400000000, -0.0012793900000000, -0.0017310800000000 ] - [ 0.0019060200000000, 0.0002028000000000, -0.0009137100000000 ] - [ 0.0034962900000000, -0.0019245100000000, -0.0005009800000000 ] - [ 0.0026495200000000, 0.0002697600000000, -0.0005981000000000 ] - [ 0.0027343300000000, -0.0001647200000000, -0.0004902800000000 ] - [ 0.0026264500000000, 0.0002248800000000, -0.0005819900000000 ] - [ -0.0020952000000000, -0.0001883400000000, -0.0007710000000000 ] - [ -0.0025357200000000, -0.0000356900000000, -0.0006341000000000 ] - [ -0.0019699800000000, -0.0004758600000000, -0.0003109800000000 ] - [ -0.0025219100000000, -0.0000005600000000, -0.0005625800000000 ] - [ 0.0020114900000000, 0.0005175200000000, -0.0010073700000000 ] - [ 0.0027114700000000, 0.0005268700000000, -0.0005931100000000 ] - [ 0.0024564600000000, 0.0000283400000000, -0.0004159800000000 ] - [ 0.0025529600000000, 0.0000014800000000, -0.0005742300000000 ] - [ -0.0039192000000000, 0.0007323000000000, -0.0002660300000000 ] - [ -0.0025984300000000, -0.0000055500000000, -0.0005659400000000 ] - [ -0.0037756100000000, 0.0005352700000000, -0.0004121000000000 ] - [ -0.0026408400000000, 0.0001048000000000, -0.0006257400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0062700600000000, 0.0016173300000000, -0.0022080200000000 ] - [ 0.0049067500000000, 0.0011542600000000, -0.0023878300000000 ] - [ 0.0051181300000000, 0.0012690300000000, -0.0024650400000000 ] - [ 0.0051118600000000, 0.0011441400000000, -0.0024434200000000 ] - [ -0.0048266100000000, -0.0010774200000000, -0.0018673100000000 ] - [ -0.0057650300000000, -0.0007180000000000, -0.0030105200000000 ] - [ -0.0050333600000000, -0.0012658100000000, -0.0027321100000000 ] - [ -0.0058597700000000, -0.0006826700000000, -0.0019059200000000 ] - [ -0.0458497600000000, 0.0824384900000000, -0.0044677400000000 ] - [ 0.0050889200000000, -0.0015837300000000, -0.0023902800000000 ] - [ 0.0050866600000000, -0.0006836500000000, -0.0024532200000000 ] - [ 0.0050693000000000, -0.0014495400000000, -0.0024114200000000 ] - [ -0.0047589600000000, 0.0017905900000000, -0.0015998300000000 ] - [ -0.0049321400000000, 0.0008485600000000, -0.0025786800000000 ] - [ -0.0039421600000000, 0.0014825100000000, -0.0036319600000000 ] - [ -0.0049544900000000, 0.0008616300000000, -0.0022855900000000 ] - [ 0.0512485600000000, -0.1193900700000000, 0.0006126000000000 ] - [ -0.0016487000000000, 0.0017025400000000, 0.0004424500000000 ] - [ -0.0019843200000000, 0.0006048700000000, 0.0004539100000000 ] - [ -0.0016172100000000, 0.0016080300000000, 0.0004405400000000 ] - [ 0.0016996500000000, -0.0015214100000000, 0.0000942500000000 ] - [ 0.0016129200000000, -0.0010585300000000, 0.0004184500000000 ] - [ 0.0013207800000000, -0.0015218100000000, 0.0007158500000000 ] - [ 0.0016753700000000, -0.0010587500000000, 0.0003847700000000 ] - [ -0.0020344400000000, -0.0024329400000000, 0.0004340500000000 ] - [ -0.0016258200000000, -0.0012201400000000, 0.0004195000000000 ] - [ -0.0015413300000000, -0.0015824400000000, 0.0004820900000000 ] - [ -0.0017249800000000, -0.0012714200000000, 0.0004177700000000 ] - [ 0.0014512200000000, 0.0015097500000000, 0.0003085200000000 ] - [ 0.0022178900000000, 0.0016141800000000, 0.0006609900000000 ] - [ 0.0015198800000000, 0.0016156200000000, 0.0005759800000000 ] - [ 0.0023408600000000, 0.0015087100000000, 0.0002095600000000 ] - [ 0.0035173200000000, -0.0059486300000000, 0.0115301700000000 ] - [ 0.0041873000000000, -0.0061721900000000, 0.0130931800000000 ] - [ 0.0037897300000000, -0.0058190300000000, 0.0123730300000000 ] - [ 0.0042242100000000, -0.0053753200000000, 0.0118221600000000 ] - [ -0.0038154200000000, 0.0057825100000000, 0.0122171200000000 ] - [ -0.0038680100000000, 0.0061646700000000, 0.0121166400000000 ] - [ -0.0056319000000000, 0.0048562300000000, 0.0129836900000000 ] - [ -0.0036794200000000, 0.0064163800000000, 0.0122654000000000 ] - [ 0.0042274800000000, 0.0065528900000000, 0.0112033900000000 ] - [ 0.0035610000000000, 0.0064414200000000, 0.0125281400000000 ] - [ 0.0039351400000000, 0.0059147100000000, 0.0125195400000000 ] - [ 0.0037706800000000, 0.0060915100000000, 0.0121049800000000 ] - [ -0.0035228800000000, -0.0069661200000000, 0.0125677500000000 ] - [ -0.0038016400000000, -0.0056793800000000, 0.0122044900000000 ] - [ -0.0097329400000000, -0.0057204600000000, 0.0142854400000000 ] - [ -0.0037952100000000, -0.0056382200000000, 0.0121654700000000 ] - [ -0.0014165200000000, -0.0037097900000000, 0.0024025100000000 ] - [ -0.0020978600000000, -0.0036913600000000, 0.0023520300000000 ] - [ -0.0013349200000000, -0.0036500000000000, 0.0026606900000000 ] - [ -0.0014933700000000, -0.0039848100000000, 0.0023854500000000 ] - [ 0.0016979800000000, 0.0036673800000000, 0.0024760600000000 ] - [ 0.0014653400000000, 0.0042081400000000, 0.0020862700000000 ] - [ 0.0016916800000000, 0.0036925800000000, 0.0023946000000000 ] - [ 0.0014694100000000, 0.0041518100000000, 0.0023871700000000 ] - [ -0.0027861200000000, 0.0192492000000000, -0.0000414100000000 ] - [ -0.0016024200000000, 0.0042057700000000, 0.0022996900000000 ] - [ -0.0015039500000000, 0.0035360600000000, 0.0025514900000000 ] - [ -0.0015694100000000, 0.0041176500000000, 0.0023101600000000 ] - [ 0.0015753200000000, -0.0041788500000000, 0.0019161400000000 ] - [ 0.0013841700000000, -0.0035969800000000, 0.0025279800000000 ] - [ 0.0015807300000000, -0.0036314200000000, 0.0025931800000000 ] - [ 0.0014260200000000, -0.0036546400000000, 0.0024665800000000 ] - [ -0.0019900600000000, 0.0039464200000000, -0.0115239600000000 ] - [ -0.0012400500000000, 0.0041327500000000, -0.0107553600000000 ] - [ -0.0017996600000000, 0.0034938300000000, -0.0109510600000000 ] - [ -0.0010108500000000, 0.0034317600000000, -0.0119884700000000 ] - [ -0.0002070300000000, -0.0040085000000000, -0.0116734900000000 ] - [ 0.0018528300000000, -0.0033009500000000, -0.0112305100000000 ] - [ 0.0017331500000000, -0.0038392100000000, -0.0111833000000000 ] - [ 0.0016993500000000, -0.0033664500000000, -0.0110401800000000 ] - [ -0.0017252800000000, -0.0038925300000000, -0.0115038300000000 ] - [ -0.0017389400000000, -0.0034529700000000, -0.0110582200000000 ] - [ -0.0008967200000000, -0.0016737200000000, -0.0091095500000000 ] - [ -0.0020472900000000, -0.0030580700000000, -0.0115609800000000 ] - [ -0.0019752300000000, 0.0028137800000000, -0.0126534800000000 ] - [ 0.0017789200000000, 0.0039582600000000, -0.0111768600000000 ] - [ 0.0021116400000000, 0.0027170500000000, -0.0115615300000000 ] - [ 0.0017714300000000, 0.0039338700000000, -0.0112318300000000 ] - [ -0.0023796800000000, 0.0003150600000000, -0.0009192100000000 ] - [ -0.0022698400000000, -0.0005536700000000, -0.0006429900000000 ] - [ -0.0037233800000000, 0.0017441200000000, -0.0005998000000000 ] - [ -0.0021834900000000, -0.0006028100000000, -0.0007761900000000 ] - [ 0.0020014900000000, -0.0004681400000000, -0.0007300500000000 ] - [ 0.0020523200000000, -0.0000716300000000, -0.0010589800000000 ] - [ 0.0018485600000000, -0.0007109000000000, -0.0013218700000000 ] - [ 0.0019751300000000, 0.0001700500000000, -0.0007012500000000 ] - [ -0.0018209400000000, 0.0008750400000000, -0.0006227200000000 ] - [ -0.0020568300000000, -0.0004114500000000, -0.0009312200000000 ] - [ 0.0092341400000000, 0.0190789300000000, 0.0002672000000000 ] - [ -0.0020373900000000, -0.0006258900000000, -0.0008658600000000 ] - [ 0.0029214600000000, 0.0001506300000000, 0.0022974200000000 ] - [ 0.0022438500000000, -0.0007621600000000, -0.0008415400000000 ] - [ 0.0023784100000000, 0.0001161400000000, -0.0018270000000000 ] - [ 0.0022073800000000, -0.0007128200000000, -0.0007032600000000 ] - [ 0.0032139700000000, -0.0003191700000000, -0.0004371400000000 ] - [ 0.0025516400000000, -0.0003000900000000, -0.0006078800000000 ] - [ 0.0025563800000000, 0.0004847500000000, -0.0005703300000000 ] - [ 0.0025427300000000, -0.0002583900000000, -0.0006292200000000 ] - [ -0.0025989600000000, 0.0004843900000000, -0.0006506300000000 ] - [ -0.0025641400000000, -0.0004494400000000, -0.0006214000000000 ] - [ -0.0026554800000000, 0.0005092500000000, -0.0006479600000000 ] - [ -0.0025797500000000, -0.0004507600000000, -0.0005700900000000 ] - [ 0.0020194400000000, -0.0009496900000000, -0.0006535400000000 ] - [ 0.0025457400000000, -0.0011195100000000, -0.0005295400000000 ] - [ 0.0026164500000000, -0.0001676600000000, -0.0005841700000000 ] - [ 0.0026871200000000, -0.0000798200000000, -0.0006106800000000 ] - [ -0.0035939200000000, 0.0009482700000000, -0.0031777200000000 ] - [ -0.0026442600000000, -0.0002469300000000, -0.0005430000000000 ] - [ -0.0036731100000000, 0.0008548900000000, 0.0016748900000000 ] - [ -0.0026224600000000, -0.0001895700000000, -0.0006432400000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0038730900000000, 0.0009510800000000, -0.0026418600000000 ] - [ 0.0052365300000000, 0.0014212500000000, -0.0024634200000000 ] - [ 0.0050274100000000, 0.0013030200000000, -0.0023865800000000 ] - [ 0.0050331600000000, 0.0014318700000000, -0.0024072500000000 ] - [ -0.0053164700000000, -0.0014949200000000, -0.0029847200000000 ] - [ -0.0043784900000000, -0.0018605100000000, -0.0018264500000000 ] - [ -0.0051111000000000, -0.0013066300000000, -0.0021189400000000 ] - [ -0.0042835600000000, -0.0018958700000000, -0.0029606500000000 ] - [ 0.0529921200000000, -0.0820016000000000, -0.0005041100000000 ] - [ 0.0050577000000000, -0.0009879600000000, -0.0024624700000000 ] - [ 0.0050547100000000, -0.0018894600000000, -0.0023974900000000 ] - [ 0.0050762600000000, -0.0011229000000000, -0.0024404900000000 ] - [ -0.0053983500000000, 0.0007897500000000, -0.0032610000000000 ] - [ -0.0052164800000000, 0.0017275700000000, -0.0022751100000000 ] - [ -0.0062162900000000, 0.0011004500000000, -0.0011993500000000 ] - [ -0.0051950700000000, 0.0017150900000000, -0.0025635300000000 ] - [ -0.0518689800000000, 0.1186640100000000, 0.0003423000000000 ] - [ -0.0016368900000000, 0.0011923400000000, 0.0004358800000000 ] - [ -0.0012991800000000, 0.0022918500000000, 0.0004251000000000 ] - [ -0.0016686100000000, 0.0012877200000000, 0.0004374500000000 ] - [ 0.0015935800000000, -0.0013792600000000, 0.0007819700000000 ] - [ 0.0016747200000000, -0.0018452800000000, 0.0004605600000000 ] - [ 0.0019723000000000, -0.0013795600000000, 0.0001607000000000 ] - [ 0.0016114300000000, -0.0018456700000000, 0.0004945900000000 ] - [ -0.0012508600000000, -0.0004591700000000, 0.0004447500000000 ] - [ -0.0016599500000000, -0.0016787200000000, 0.0004591300000000 ] - [ -0.0017449100000000, -0.0013130800000000, 0.0003964200000000 ] - [ -0.0015617000000000, -0.0016273300000000, 0.0004607500000000 ] - [ 0.0018324000000000, 0.0013873000000000, 0.0005695400000000 ] - [ 0.0010575300000000, 0.0012796700000000, 0.0002120500000000 ] - [ 0.0017644100000000, 0.0012814700000000, 0.0003022200000000 ] - [ 0.0009340600000000, 0.0013857800000000, 0.0006748000000000 ] - [ 0.0041196400000000, -0.0059108100000000, 0.0128435800000000 ] - [ 0.0034439800000000, -0.0056805200000000, 0.0112607100000000 ] - [ 0.0038468700000000, -0.0060394900000000, 0.0119985400000000 ] - [ 0.0034179100000000, -0.0064784500000000, 0.0125521800000000 ] - [ -0.0038226000000000, 0.0060760100000000, 0.0121544200000000 ] - [ -0.0037682700000000, 0.0056888400000000, 0.0122557900000000 ] - [ -0.0019901700000000, 0.0070010800000000, 0.0113936700000000 ] - [ -0.0039551200000000, 0.0054398500000000, 0.0121080000000000 ] - [ 0.0034043600000000, 0.0052867100000000, 0.0131850000000000 ] - [ 0.0040786700000000, 0.0054122700000000, 0.0118396200000000 ] - [ 0.0036995900000000, 0.0059400400000000, 0.0118478900000000 ] - [ 0.0038666900000000, 0.0057628400000000, 0.0122672500000000 ] - [ -0.0041125500000000, -0.0048919400000000, 0.0118045800000000 ] - [ -0.0038361600000000, -0.0061788800000000, 0.0121671900000000 ] - [ 0.0020378400000000, -0.0061453900000000, 0.0101165600000000 ] - [ -0.0038428200000000, -0.0062210300000000, 0.0122076500000000 ] - [ -0.0015631400000000, -0.0040784700000000, 0.0023753900000000 ] - [ -0.0008858000000000, -0.0040926500000000, 0.0024260300000000 ] - [ -0.0016468200000000, -0.0041379500000000, 0.0021136500000000 ] - [ -0.0014869400000000, -0.0037982100000000, 0.0023936100000000 ] - [ 0.0012807600000000, 0.0041162200000000, 0.0023003400000000 ] - [ 0.0015088100000000, 0.0035745700000000, 0.0026935600000000 ] - [ 0.0012868100000000, 0.0040893800000000, 0.0023872200000000 ] - [ 0.0015050100000000, 0.0036297700000000, 0.0023940200000000 ] - [ -0.0002143000000000, -0.0110767900000000, 0.0047759200000000 ] - [ -0.0013760900000000, 0.0035763900000000, 0.0024800300000000 ] - [ -0.0014742200000000, 0.0042476300000000, 0.0022273700000000 ] - [ -0.0014095300000000, 0.0036641700000000, 0.0024701100000000 ] - [ 0.0014048500000000, -0.0036070900000000, 0.0028653900000000 ] - [ 0.0015972700000000, -0.0041894900000000, 0.0022497000000000 ] - [ 0.0014052400000000, -0.0041586800000000, 0.0021842400000000 ] - [ 0.0015546600000000, -0.0041304300000000, 0.0023114300000000 ] - [ -0.0014856200000000, 0.0033858200000000, -0.0108207200000000 ] - [ -0.0022291400000000, 0.0032016000000000, -0.0115909300000000 ] - [ -0.0016706800000000, 0.0038320100000000, -0.0113953400000000 ] - [ -0.0024719100000000, 0.0039029900000000, -0.0103386500000000 ] - [ 0.0036864300000000, -0.0033184700000000, -0.0106749600000000 ] - [ 0.0016223900000000, -0.0040316300000000, -0.0111140900000000 ] - [ 0.0017395700000000, -0.0034902300000000, -0.0111592500000000 ] - [ 0.0017748000000000, -0.0039688100000000, -0.0113055500000000 ] - [ -0.0017472700000000, -0.0034392900000000, -0.0108367600000000 ] - [ -0.0017344800000000, -0.0038802200000000, -0.0112861000000000 ] - [ -0.0025889900000000, -0.0056954500000000, -0.0132660900000000 ] - [ -0.0014225000000000, -0.0042765700000000, -0.0107785000000000 ] - [ 0.0054125300000000, 0.0045031800000000, -0.0097154700000000 ] - [ 0.0016931400000000, 0.0033703700000000, -0.0111670100000000 ] - [ 0.0013633600000000, 0.0046150800000000, -0.0107853700000000 ] - [ 0.0017014400000000, 0.0033952500000000, -0.0111113800000000 ] - [ -0.0019381600000000, -0.0004221800000000, -0.0007185900000000 ] - [ -0.0020446900000000, 0.0004508600000000, -0.0009970100000000 ] - [ -0.0005706600000000, -0.0018540200000000, -0.0010395900000000 ] - [ -0.0021327900000000, 0.0005016000000000, -0.0008645000000000 ] - [ 0.0023217200000000, 0.0005815200000000, -0.0009109100000000 ] - [ 0.0022684200000000, 0.0001756000000000, -0.0005789600000000 ] - [ 0.0024757600000000, 0.0008278900000000, -0.0003102400000000 ] - [ 0.0023463200000000, -0.0000654900000000, -0.0009408500000000 ] - [ -0.0024954000000000, -0.0007763100000000, -0.0010168300000000 ] - [ -0.0022638900000000, 0.0005196100000000, -0.0007056300000000 ] - [ -0.0130770600000000, -0.0186380600000000, -0.0018322300000000 ] - [ -0.0022837200000000, 0.0007342100000000, -0.0007733700000000 ] - [ 0.0014007900000000, -0.0002505800000000, -0.0039162800000000 ] - [ 0.0020746600000000, 0.0006630500000000, -0.0007942000000000 ] - [ 0.0019308100000000, -0.0002209200000000, 0.0001844000000000 ] - [ 0.0021111900000000, 0.0006127200000000, -0.0009389300000000 ] - [ 0.0019932500000000, 0.0004656700000000, -0.0007569800000000 ] - [ 0.0026567300000000, 0.0004511400000000, -0.0005867600000000 ] - [ 0.0026510100000000, -0.0003375800000000, -0.0006239300000000 ] - [ 0.0026639100000000, 0.0004070200000000, -0.0005657200000000 ] - [ -0.0026059400000000, -0.0006370100000000, -0.0005437300000000 ] - [ -0.0026432300000000, 0.0003038700000000, -0.0005726900000000 ] - [ -0.0025479900000000, -0.0006633800000000, -0.0005467900000000 ] - [ -0.0026275400000000, 0.0003053000000000, -0.0006257200000000 ] - [ 0.0031713700000000, 0.0007993900000000, -0.0005464100000000 ] - [ 0.0026512400000000, 0.0010079300000000, -0.0006642600000000 ] - [ 0.0025893200000000, 0.0000209000000000, -0.0006090700000000 ] - [ 0.0025197700000000, -0.0000703600000000, -0.0005842000000000 ] - [ -0.0016152700000000, -0.0008214300000000, 0.0020019400000000 ] - [ -0.0025624300000000, 0.0003956100000000, -0.0006513900000000 ] - [ -0.0015350600000000, -0.0007234700000000, -0.0028878200000000 ] - [ -0.0025844600000000, 0.0003394400000000, -0.0005520400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0051036000000000, 0.0013190900000000, -0.0031477000000000 ] - [ 0.0051065300000000, 0.0012407500000000, -0.0023744100000000 ] - [ 0.0050191400000000, 0.0013092600000000, -0.0025619500000000 ] - [ 0.0050694700000000, 0.0012435700000000, -0.0024908700000000 ] - [ -0.0050402600000000, -0.0011445800000000, -0.0025213500000000 ] - [ -0.0054880200000000, -0.0013010500000000, -0.0021231800000000 ] - [ -0.0051903000000000, -0.0014771500000000, -0.0023154800000000 ] - [ -0.0046982300000000, -0.0012586800000000, -0.0019657600000000 ] - [ 0.0067878200000000, -0.0022501300000000, 0.0141221600000000 ] - [ 0.0050496500000000, -0.0013089000000000, -0.0023629400000000 ] - [ 0.0050946900000000, -0.0012773500000000, -0.0038545900000000 ] - [ 0.0050827800000000, -0.0012673200000000, -0.0024826100000000 ] - [ -0.0043751400000000, 0.0017942300000000, -0.0019529100000000 ] - [ -0.0049506800000000, 0.0011450000000000, -0.0025871700000000 ] - [ -0.0055515100000000, 0.0000980200000000, -0.0020279700000000 ] - [ -0.0051535300000000, 0.0014089800000000, -0.0026273400000000 ] - [ -0.0053778700000000, 0.0018293400000000, -0.0237796800000000 ] - [ -0.0016560700000000, 0.0014496400000000, 0.0004186800000000 ] - [ -0.0016356100000000, 0.0014689100000000, 0.0018835400000000 ] - [ -0.0016331500000000, 0.0014486100000000, 0.0004669800000000 ] - [ 0.0013089900000000, -0.0017264400000000, 0.0003928900000000 ] - [ 0.0017061900000000, -0.0013903100000000, 0.0006793200000000 ] - [ 0.0015872300000000, -0.0011036700000000, 0.0003891800000000 ] - [ 0.0015664000000000, -0.0014231900000000, 0.0006848900000000 ] - [ -0.0015902800000000, -0.0014426100000000, 0.0004636500000000 ] - [ -0.0016516400000000, -0.0014290300000000, 0.0004326100000000 ] - [ -0.0015993300000000, -0.0014897800000000, 0.0004744100000000 ] - [ -0.0016226100000000, -0.0014272900000000, 0.0004632800000000 ] - [ 0.0017220100000000, 0.0012142100000000, 0.0003980300000000 ] - [ 0.0020257200000000, 0.0015857400000000, 0.0004321300000000 ] - [ 0.0016145500000000, 0.0016707400000000, 0.0004301400000000 ] - [ 0.0013183100000000, 0.0013188500000000, 0.0003955700000000 ] - [ 0.0040679900000000, -0.0061188700000000, 0.0121293600000000 ] - [ 0.0040363100000000, -0.0057833800000000, 0.0123169500000000 ] - [ 0.0037601600000000, -0.0057962900000000, 0.0122583100000000 ] - [ 0.0029704300000000, -0.0069634500000000, 0.0125867700000000 ] - [ -0.0037920800000000, 0.0059038400000000, 0.0123166200000000 ] - [ -0.0038204000000000, 0.0059579500000000, 0.0122294700000000 ] - [ -0.0042850900000000, 0.0063226600000000, 0.0119999500000000 ] - [ -0.0038902800000000, 0.0059150900000000, 0.0120971600000000 ] - [ 0.0038984700000000, 0.0064078100000000, 0.0116504400000000 ] - [ 0.0037548700000000, 0.0060380600000000, 0.0121648000000000 ] - [ 0.0042698600000000, 0.0063660000000000, 0.0124918100000000 ] - [ 0.0038121500000000, 0.0059309100000000, 0.0122486600000000 ] - [ -0.0034871000000000, -0.0068504600000000, 0.0133885200000000 ] - [ -0.0037937400000000, -0.0059007200000000, 0.0122523700000000 ] - [ -0.0127587500000000, -0.0005546200000000, 0.0132228400000000 ] - [ -0.0038472400000000, -0.0059340900000000, 0.0121247600000000 ] - [ -0.0014966000000000, -0.0038587600000000, 0.0023597000000000 ] - [ -0.0016642500000000, -0.0039271400000000, 0.0024376800000000 ] - [ -0.0014315600000000, -0.0038062900000000, 0.0024683200000000 ] - [ -0.0014413700000000, -0.0038645900000000, 0.0024264800000000 ] - [ 0.0015897900000000, 0.0039052900000000, 0.0024850800000000 ] - [ 0.0016193200000000, 0.0037893300000000, 0.0024413000000000 ] - [ 0.0014403300000000, 0.0039003500000000, 0.0021806900000000 ] - [ 0.0015644900000000, 0.0039758000000000, 0.0023103300000000 ] - [ -0.0013120600000000, 0.0015970500000000, -0.0010400000000000 ] - [ -0.0015097700000000, 0.0039196700000000, 0.0023325100000000 ] - [ -0.0014086900000000, 0.0038461200000000, 0.0028420600000000 ] - [ -0.0014885300000000, 0.0038777100000000, 0.0024375300000000 ] - [ 0.0012487700000000, -0.0042503400000000, 0.0027849100000000 ] - [ 0.0014293900000000, -0.0037942500000000, 0.0024539000000000 ] - [ 0.0025931100000000, -0.0018797800000000, 0.0020584200000000 ] - [ 0.0015363900000000, -0.0039865800000000, 0.0023596400000000 ] - [ -0.0016893100000000, 0.0035961800000000, -0.0111143600000000 ] - [ -0.0009686200000000, 0.0045369000000000, -0.0107469500000000 ] - [ -0.0018038300000000, 0.0038113800000000, -0.0112962500000000 ] - [ -0.0019525600000000, 0.0034808900000000, -0.0111746900000000 ] - [ 0.0019247400000000, -0.0040081800000000, -0.0114325100000000 ] - [ 0.0017380200000000, -0.0036959600000000, -0.0112461000000000 ] - [ 0.0016944500000000, -0.0036205100000000, -0.0110256300000000 ] - [ 0.0017258800000000, -0.0036050300000000, -0.0110839900000000 ] - [ -0.0019709700000000, -0.0038406900000000, -0.0111304600000000 ] - [ -0.0017329000000000, -0.0036606700000000, -0.0111082100000000 ] - [ -0.0015181500000000, -0.0033172100000000, -0.0110836400000000 ] - [ -0.0016279700000000, -0.0037865700000000, -0.0111232800000000 ] - [ 0.0100658900000000, -0.0018517500000000, -0.0092695900000000 ] - [ 0.0017704000000000, 0.0037052200000000, -0.0112598600000000 ] - [ 0.0013598400000000, 0.0046094300000000, -0.0099766800000000 ] - [ 0.0017012900000000, 0.0036407300000000, -0.0110961900000000 ] - [ -0.0022799200000000, -0.0000136100000000, -0.0014440400000000 ] - [ -0.0022037300000000, -0.0000626200000000, -0.0008979800000000 ] - [ -0.0020985200000000, 0.0002879600000000, 0.0007829900000000 ] - [ -0.0021887300000000, -0.0000516200000000, -0.0007387800000000 ] - [ 0.0019883700000000, 0.0000427800000000, -0.0006903400000000 ] - [ 0.0018796400000000, 0.0002437000000000, -0.0006727000000000 ] - [ 0.0020954400000000, -0.0003324100000000, -0.0007969000000000 ] - [ 0.0023547500000000, -0.0001084400000000, -0.0008156900000000 ] - [ -0.0020836700000000, 0.0000513700000000, -0.0013585000000000 ] - [ -0.0021561700000000, 0.0000121300000000, -0.0009191600000000 ] - [ -0.0014614600000000, 0.0007134700000000, 0.0017689800000000 ] - [ -0.0021370900000000, 0.0000654000000000, -0.0007079800000000 ] - [ 0.0027658000000000, 0.0014721600000000, -0.0011802300000000 ] - [ 0.0022608000000000, -0.0003907500000000, -0.0007284300000000 ] - [ 0.0020428300000000, -0.0009048600000000, -0.0011812200000000 ] - [ 0.0020528700000000, 0.0002636600000000, -0.0007569400000000 ] - [ 0.0026148900000000, -0.0000397200000000, 0.0007631800000000 ] - [ 0.0026008000000000, 0.0000654200000000, -0.0003702200000000 ] - [ 0.0025677800000000, 0.0001027400000000, -0.0009436600000000 ] - [ 0.0025908900000000, 0.0000521500000000, -0.0010181600000000 ] - [ -0.0028074900000000, -0.0001160200000000, -0.0005722300000000 ] - [ -0.0026239300000000, -0.0001271500000000, -0.0006108000000000 ] - [ -0.0025267300000000, 0.0000535100000000, -0.0006186600000000 ] - [ -0.0025865600000000, -0.0000405800000000, -0.0006031200000000 ] - [ 0.0027650700000000, -0.0000610100000000, -0.0005279700000000 ] - [ 0.0025951900000000, -0.0000623200000000, -0.0014561900000000 ] - [ 0.0026156900000000, -0.0001044200000000, -0.0007463800000000 ] - [ 0.0026060600000000, -0.0000777300000000, -0.0007619900000000 ] - [ -0.0022309100000000, -0.0005383400000000, 0.0001027500000000 ] - [ -0.0026214500000000, 0.0001087700000000, -0.0006065000000000 ] - [ -0.0026435000000000, 0.0002503400000000, -0.0001091200000000 ] - [ -0.0025764800000000, 0.0000404200000000, -0.0005845000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0050351400000000, 0.0012513700000000, -0.0017022600000000 ] - [ 0.0050388300000000, 0.0013335500000000, -0.0024774500000000 ] - [ 0.0051265800000000, 0.0012630200000000, -0.0022902500000000 ] - [ 0.0050758100000000, 0.0013305600000000, -0.0023612300000000 ] - [ -0.0051061500000000, -0.0014269000000000, -0.0023345700000000 ] - [ -0.0046506400000000, -0.0012733700000000, -0.0027357500000000 ] - [ -0.0049546500000000, -0.0010927400000000, -0.0025349200000000 ] - [ -0.0054395000000000, -0.0013170800000000, -0.0028742200000000 ] - [ 0.0036293900000000, -0.0006677400000000, -0.0189577900000000 ] - [ 0.0050962200000000, -0.0012595000000000, -0.0024906900000000 ] - [ 0.0050549900000000, -0.0013029300000000, -0.0009970300000000 ] - [ 0.0050620200000000, -0.0013041000000000, -0.0023693800000000 ] - [ -0.0057693400000000, 0.0007729600000000, -0.0029062700000000 ] - [ -0.0051836400000000, 0.0014262600000000, -0.0022522000000000 ] - [ -0.0046021400000000, 0.0024667200000000, -0.0028040700000000 ] - [ -0.0049779900000000, 0.0011622000000000, -0.0022406900000000 ] - [ 0.0020534800000000, 0.0015626100000000, 0.0247081000000000 ] - [ -0.0016318300000000, 0.0014433200000000, 0.0004586400000000 ] - [ -0.0016477400000000, 0.0014401300000000, -0.0010048600000000 ] - [ -0.0016537400000000, 0.0014455900000000, 0.0004103100000000 ] - [ 0.0019750000000000, -0.0011713300000000, 0.0004889700000000 ] - [ 0.0015735500000000, -0.0015002900000000, 0.0001928700000000 ] - [ 0.0016999100000000, -0.0017915300000000, 0.0004852800000000 ] - [ 0.0017131700000000, -0.0014654900000000, 0.0001984700000000 ] - [ -0.0016980400000000, -0.0014533800000000, 0.0004141000000000 ] - [ -0.0016349600000000, -0.0014686600000000, 0.0004454800000000 ] - [ -0.0016887500000000, -0.0014041500000000, 0.0004033400000000 ] - [ -0.0016635600000000, -0.0014702700000000, 0.0004149000000000 ] - [ 0.0015665900000000, 0.0016796600000000, 0.0004811100000000 ] - [ 0.0012569100000000, 0.0013117800000000, 0.0004470200000000 ] - [ 0.0016740200000000, 0.0012219900000000, 0.0004450600000000 ] - [ 0.0019670800000000, 0.0015799400000000, 0.0004786900000000 ] - [ 0.0035718800000000, -0.0057399200000000, 0.0122478500000000 ] - [ 0.0035991800000000, -0.0060745100000000, 0.0120551000000000 ] - [ 0.0038788800000000, -0.0060643200000000, 0.0121122500000000 ] - [ 0.0046559300000000, -0.0049067700000000, 0.0117884000000000 ] - [ -0.0038459900000000, 0.0059551100000000, 0.0120568400000000 ] - [ -0.0038185400000000, 0.0058980800000000, 0.0121441200000000 ] - [ -0.0033558200000000, 0.0055453500000000, 0.0123724800000000 ] - [ -0.0037496600000000, 0.0059380900000000, 0.0122745400000000 ] - [ 0.0037360200000000, 0.0054457900000000, 0.0127301800000000 ] - [ 0.0038902700000000, 0.0058079300000000, 0.0121959500000000 ] - [ 0.0033741100000000, 0.0054969300000000, 0.0118795700000000 ] - [ 0.0038252800000000, 0.0059282900000000, 0.0121261500000000 ] - [ -0.0041572200000000, -0.0049969700000000, 0.0109781300000000 ] - [ -0.0038445600000000, -0.0059590900000000, 0.0121204100000000 ] - [ 0.0050913400000000, -0.0113003900000000, 0.0111316100000000 ] - [ -0.0037926700000000, -0.0059259400000000, 0.0122482800000000 ] - [ -0.0014832200000000, -0.0039272800000000, 0.0024191100000000 ] - [ -0.0013108100000000, -0.0038505200000000, 0.0023439300000000 ] - [ -0.0015482100000000, -0.0039788800000000, 0.0023092800000000 ] - [ -0.0015392100000000, -0.0039177900000000, 0.0023520800000000 ] - [ 0.0013889000000000, 0.0038808400000000, 0.0022955000000000 ] - [ 0.0013608000000000, 0.0039910400000000, 0.0023403400000000 ] - [ 0.0015406600000000, 0.0038884700000000, 0.0025935100000000 ] - [ 0.0014161700000000, 0.0038051800000000, 0.0024692400000000 ] - [ -0.0016705600000000, 0.0061136600000000, 0.0058440000000000 ] - [ -0.0014700700000000, 0.0038587700000000, 0.0024490100000000 ] - [ -0.0015716900000000, 0.0039420500000000, 0.0019357300000000 ] - [ -0.0014912100000000, 0.0039043100000000, 0.0023420900000000 ] - [ 0.0017297300000000, -0.0035283000000000, 0.0019893400000000 ] - [ 0.0015494400000000, -0.0039901800000000, 0.0023230500000000 ] - [ 0.0004005100000000, -0.0058781700000000, 0.0027298100000000 ] - [ 0.0014413600000000, -0.0037985900000000, 0.0024204900000000 ] - [ -0.0017791300000000, 0.0037295700000000, -0.0112278900000000 ] - [ -0.0025125300000000, 0.0027824800000000, -0.0116019600000000 ] - [ -0.0016668100000000, 0.0035175900000000, -0.0110513900000000 ] - [ -0.0015196600000000, 0.0038474200000000, -0.0111752200000000 ] - [ 0.0015414000000000, -0.0033157500000000, -0.0109136700000000 ] - [ 0.0017312300000000, -0.0036371600000000, -0.0110994600000000 ] - [ 0.0017766100000000, -0.0037076200000000, -0.0113202900000000 ] - [ 0.0017442800000000, -0.0037263500000000, -0.0112623800000000 ] - [ -0.0014981000000000, -0.0034853000000000, -0.0112114600000000 ] - [ -0.0017391000000000, -0.0036681400000000, -0.0112384300000000 ] - [ -0.0019614500000000, -0.0040279800000000, -0.0112780600000000 ] - [ -0.0018348200000000, -0.0035603000000000, -0.0112064300000000 ] - [ -0.0066519400000000, 0.0091910800000000, -0.0130728900000000 ] - [ 0.0016981800000000, 0.0036213100000000, -0.0110864200000000 ] - [ 0.0021043600000000, 0.0027292700000000, -0.0123627000000000 ] - [ 0.0017694500000000, 0.0036864800000000, -0.0112494000000000 ] - [ -0.0020331900000000, -0.0000951500000000, -0.0001933100000000 ] - [ -0.0021155600000000, -0.0000383200000000, -0.0007416800000000 ] - [ -0.0022384000000000, -0.0004114600000000, -0.0024217500000000 ] - [ -0.0021311400000000, -0.0000485300000000, -0.0008989000000000 ] - [ 0.0023319500000000, 0.0000679400000000, -0.0009486800000000 ] - [ 0.0024392400000000, -0.0001468900000000, -0.0009669300000000 ] - [ 0.0022246700000000, 0.0004431200000000, -0.0008350400000000 ] - [ 0.0019629000000000, 0.0002065900000000, -0.0008213900000000 ] - [ -0.0022429900000000, 0.0000470600000000, -0.0002828400000000 ] - [ -0.0021655700000000, 0.0000954200000000, -0.0007165500000000 ] - [ -0.0028737900000000, -0.0006978000000000, -0.0034277600000000 ] - [ -0.0021828700000000, 0.0000493700000000, -0.0009275000000000 ] - [ 0.0015502900000000, -0.0015736100000000, -0.0004855300000000 ] - [ 0.0020591300000000, 0.0002876200000000, -0.0009094200000000 ] - [ 0.0022797300000000, 0.0008018400000000, -0.0004462600000000 ] - [ 0.0022673400000000, -0.0003663900000000, -0.0008782900000000 ] - [ 0.0025862300000000, 0.0001943400000000, -0.0019603400000000 ] - [ 0.0026068000000000, 0.0000823200000000, -0.0008258700000000 ] - [ 0.0026406200000000, 0.0000415900000000, -0.0002520600000000 ] - [ 0.0026179800000000, 0.0000994700000000, -0.0001770600000000 ] - [ -0.0023988100000000, -0.0000329000000000, -0.0006266000000000 ] - [ -0.0025837400000000, -0.0000170800000000, -0.0005837400000000 ] - [ -0.0026801900000000, -0.0002027500000000, -0.0005728800000000 ] - [ -0.0026213200000000, -0.0001034300000000, -0.0005931700000000 ] - [ 0.0024462600000000, -0.0000802000000000, -0.0006664700000000 ] - [ 0.0025784100000000, -0.0000405300000000, 0.0002535100000000 ] - [ 0.0025919600000000, -0.0000431400000000, -0.0004497900000000 ] - [ 0.0025991300000000, -0.0000697400000000, -0.0004334000000000 ] - [ -0.0030135400000000, 0.0006626700000000, -0.0014515600000000 ] - [ -0.0025859100000000, 0.0000421100000000, -0.0005891500000000 ] - [ -0.0025841200000000, -0.0001246700000000, -0.0009580400000000 ] - [ -0.0026305100000000, 0.0001100200000000, -0.0006106000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0047371400000000, 0.0010058200000000, -0.0023715400000000 ] - [ 0.0046121700000000, 0.0018955100000000, -0.0024242000000000 ] - [ 0.0051400300000000, 0.0010237400000000, -0.0024468700000000 ] - [ 0.0047185400000000, 0.0012479600000000, -0.0027376000000000 ] - [ 0.0446383500000000, 0.0000739600000000, 0.0445974700000000 ] - [ -0.0049458000000000, -0.0012841500000000, -0.0024639900000000 ] - [ -0.0032974200000000, -0.0013874100000000, -0.0025799600000000 ] - [ -0.0051189500000000, -0.0012790800000000, -0.0023865300000000 ] - [ 0.0055548700000000, -0.0009264400000000, -0.0031489000000000 ] - [ 0.0052366300000000, -0.0016092100000000, -0.0032185100000000 ] - [ 0.0047378100000000, -0.0010898000000000, -0.0018106100000000 ] - [ 0.0053251000000000, -0.0018906400000000, -0.0020010800000000 ] - [ -0.0074949400000000, 0.0002876100000000, -0.0030443400000000 ] - [ -0.0054840300000000, 0.0007443900000000, -0.0027470300000000 ] - [ -0.0051820100000000, 0.0013621900000000, -0.0022892800000000 ] - [ -0.0049692900000000, 0.0012128100000000, -0.0024239800000000 ] - [ -0.0015950100000000, 0.0011455400000000, 0.0006869900000000 ] - [ -0.0014235200000000, 0.0018226100000000, 0.0006584300000000 ] - [ -0.0015488200000000, 0.0014198100000000, 0.0003792100000000 ] - [ -0.0016104800000000, 0.0018518200000000, -0.0004069700000000 ] - [ 0.0022890300000000, -0.0032921500000000, 0.0009023900000000 ] - [ 0.0017333600000000, -0.0013102900000000, 0.0005097000000000 ] - [ 0.0017390300000000, -0.0014448600000000, 0.0004120100000000 ] - [ 0.0015255400000000, -0.0014984800000000, 0.0004397200000000 ] - [ -0.0014154000000000, -0.0011879800000000, 0.0003711000000000 ] - [ -0.0011929600000000, -0.0018632600000000, 0.0005219600000000 ] - [ -0.0016051500000000, -0.0014007500000000, 0.0004326100000000 ] - [ -0.0015944000000000, -0.0015662800000000, 0.0008846500000000 ] - [ 0.0117232600000000, 0.0072709600000000, 0.0092975200000000 ] - [ 0.0015798400000000, 0.0014246700000000, 0.0004662400000000 ] - [ 0.0013798700000000, 0.0011508700000000, 0.0001017300000000 ] - [ 0.0016715300000000, 0.0014314700000000, 0.0004130700000000 ] - [ -0.0669946800000000, -0.0072915900000000, -0.0450122400000000 ] - [ 0.0037419500000000, -0.0059631700000000, 0.0122591500000000 ] - [ 0.0034531000000000, -0.0057229000000000, 0.0136130200000000 ] - [ 0.0039352500000000, -0.0060573000000000, 0.0120963200000000 ] - [ -0.0036569500000000, 0.0061477300000000, 0.0122274700000000 ] - [ -0.0033541300000000, 0.0055922300000000, 0.0124782200000000 ] - [ -0.0036558900000000, 0.0058272300000000, 0.0121991500000000 ] - [ -0.0033532000000000, 0.0056640600000000, 0.0120389500000000 ] - [ 0.0046006200000000, 0.0065763500000000, 0.0124365600000000 ] - [ 0.0041655400000000, 0.0058193100000000, 0.0122395600000000 ] - [ 0.0039385900000000, 0.0060128900000000, 0.0120646600000000 ] - [ 0.0037717200000000, 0.0058917800000000, 0.0121564100000000 ] - [ -0.0044890800000000, -0.0071063200000000, 0.0112511500000000 ] - [ -0.0044713500000000, -0.0053489800000000, 0.0116990400000000 ] - [ -0.0044700000000000, -0.0055795600000000, 0.0121863000000000 ] - [ -0.0044929300000000, -0.0066863400000000, 0.0119153200000000 ] - [ -0.0013748900000000, -0.0049850200000000, 0.0020390000000000 ] - [ -0.0014585100000000, -0.0037509200000000, 0.0024298200000000 ] - [ -0.0012934700000000, -0.0038598300000000, 0.0027397200000000 ] - [ -0.0017251400000000, -0.0039530900000000, 0.0022848500000000 ] - [ 0.0014410200000000, 0.0038769300000000, 0.0024247700000000 ] - [ 0.0066555700000000, -0.0010180400000000, 0.0108254200000000 ] - [ 0.0014222500000000, 0.0038340700000000, 0.0024656000000000 ] - [ 0.0014388100000000, 0.0042460200000000, 0.0018067900000000 ] - [ -0.0007039800000000, 0.0027420200000000, 0.0028703400000000 ] - [ -0.0013614000000000, 0.0039459200000000, 0.0025803800000000 ] - [ -0.0014636000000000, 0.0038420100000000, 0.0021563200000000 ] - [ -0.0014261700000000, 0.0039552200000000, 0.0023328600000000 ] - [ 0.0055196300000000, -0.0047480500000000, 0.0015030100000000 ] - [ 0.0017529700000000, -0.0032913100000000, 0.0025595200000000 ] - [ 0.0015506800000000, -0.0039049900000000, 0.0023264000000000 ] - [ 0.0015749200000000, -0.0039448700000000, 0.0022983900000000 ] - [ -0.0055796700000000, 0.0028926100000000, -0.0134502900000000 ] - [ -0.0018259500000000, 0.0036102700000000, -0.0111574900000000 ] - [ -0.0042963300000000, 0.0036978000000000, -0.0108811300000000 ] - [ -0.0017035100000000, 0.0036017500000000, -0.0112166800000000 ] - [ 0.0020808300000000, -0.0034259700000000, -0.0113099200000000 ] - [ 0.0023784300000000, -0.0040804700000000, -0.0115010200000000 ] - [ 0.0017688100000000, -0.0037037000000000, -0.0112741600000000 ] - [ 0.0019206600000000, -0.0036855400000000, -0.0110795000000000 ] - [ 0.0002040800000000, -0.0033675100000000, -0.0118161600000000 ] - [ -0.0013976900000000, -0.0036038600000000, -0.0112045200000000 ] - [ -0.0016097400000000, -0.0035780800000000, -0.0111610900000000 ] - [ -0.0017261800000000, -0.0037074700000000, -0.0111456900000000 ] - [ 0.0012446200000000, 0.0031934000000000, -0.0104991700000000 ] - [ 0.0016638500000000, 0.0042810900000000, -0.0108008200000000 ] - [ 0.0016481600000000, 0.0037727100000000, -0.0113346100000000 ] - [ 0.0014512900000000, 0.0033931900000000, -0.0111320900000000 ] - [ -0.0018158700000000, 0.0003931600000000, -0.0007442400000000 ] - [ -0.0003589300000000, -0.0001208600000000, -0.0033292200000000 ] - [ -0.0019285100000000, -0.0000639600000000, -0.0009864700000000 ] - [ 0.0007720800000000, -0.0019912400000000, -0.0012967600000000 ] - [ -0.0019527000000000, 0.0008109200000000, 0.0002755800000000 ] - [ 0.0021569800000000, 0.0000538900000000, -0.0008858500000000 ] - [ 0.0018392800000000, -0.0002154700000000, -0.0009060500000000 ] - [ 0.0022169900000000, 0.0001859500000000, -0.0007146300000000 ] - [ -0.0024121300000000, 0.0000207000000000, -0.0000130300000000 ] - [ -0.0026889500000000, 0.0002078000000000, -0.0007016800000000 ] - [ -0.0027688200000000, 0.0003169200000000, -0.0010382200000000 ] - [ -0.0026634800000000, 0.0002859400000000, -0.0007937600000000 ] - [ 0.0027526300000000, 0.0040698800000000, -0.0005817500000000 ] - [ 0.0022165100000000, -0.0003131500000000, -0.0009609900000000 ] - [ 0.0021370200000000, 0.0000893800000000, -0.0008609700000000 ] - [ 0.0022111900000000, 0.0002075400000000, -0.0006482100000000 ] - [ 0.0066044800000000, 0.0027595000000000, -0.0008647400000000 ] - [ 0.0026274600000000, 0.0001490000000000, -0.0006821500000000 ] - [ 0.0032882300000000, 0.0000414300000000, -0.0016810700000000 ] - [ 0.0026633400000000, 0.0001008000000000, -0.0005164800000000 ] - [ -0.0034521900000000, -0.0008147100000000, -0.0005472300000000 ] - [ -0.0030216600000000, 0.0005718700000000, -0.0004530400000000 ] - [ -0.0026733800000000, -0.0001408000000000, -0.0004831400000000 ] - [ -0.0026348100000000, 0.0000251200000000, -0.0006154400000000 ] - [ 0.0022093200000000, -0.0002694000000000, -0.0009435400000000 ] - [ 0.0025649800000000, -0.0000374900000000, -0.0006129800000000 ] - [ 0.0024452600000000, -0.0002061100000000, -0.0003408100000000 ] - [ 0.0026251000000000, -0.0000267500000000, -0.0005621700000000 ] - [ -0.0025292600000000, 0.0003652500000000, -0.0007141500000000 ] - [ -0.0005888800000000, 0.0001658900000000, -0.0008463200000000 ] - [ -0.0025911800000000, 0.0000711700000000, -0.0005197500000000 ] - [ -0.0025528900000000, -0.0000848100000000, -0.0005320200000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0054046500000000, 0.0015650100000000, -0.0024796000000000 ] - [ 0.0055238200000000, 0.0006577900000000, -0.0024255800000000 ] - [ 0.0050058500000000, 0.0015491000000000, -0.0024058600000000 ] - [ 0.0054255200000000, 0.0013279900000000, -0.0021127600000000 ] - [ -0.0556287100000000, -0.0026326300000000, -0.0513880300000000 ] - [ -0.0051992700000000, -0.0012873700000000, -0.0023881600000000 ] - [ -0.0068395900000000, -0.0011979500000000, -0.0022665600000000 ] - [ -0.0050270700000000, -0.0012922500000000, -0.0024651000000000 ] - [ 0.0045957400000000, -0.0016471100000000, -0.0017037100000000 ] - [ 0.0049159900000000, -0.0009668900000000, -0.0016384700000000 ] - [ 0.0054066100000000, -0.0014848500000000, -0.0030400300000000 ] - [ 0.0048205300000000, -0.0006844000000000, -0.0028450400000000 ] - [ -0.0026362500000000, 0.0023059900000000, -0.0018198500000000 ] - [ -0.0046611400000000, 0.0018250000000000, -0.0021073200000000 ] - [ -0.0049623800000000, 0.0012090000000000, -0.0025626100000000 ] - [ -0.0051746800000000, 0.0013580600000000, -0.0024279400000000 ] - [ -0.0016912200000000, 0.0017480900000000, 0.0001913500000000 ] - [ -0.0018562100000000, 0.0010795100000000, 0.0002218100000000 ] - [ -0.0017378700000000, 0.0014770500000000, 0.0004982800000000 ] - [ -0.0016741300000000, 0.0010453700000000, 0.0012788900000000 ] - [ 0.0010158200000000, 0.0003495500000000, -0.0000267700000000 ] - [ 0.0015517800000000, -0.0015863800000000, 0.0003694700000000 ] - [ 0.0015462200000000, -0.0014521900000000, 0.0004664400000000 ] - [ 0.0017597800000000, -0.0013989800000000, 0.0004382300000000 ] - [ -0.0018672300000000, -0.0017059500000000, 0.0005069900000000 ] - [ -0.0020742900000000, -0.0010403400000000, 0.0003598200000000 ] - [ -0.0016797800000000, -0.0014966100000000, 0.0004461800000000 ] - [ -0.0016910000000000, -0.0013309100000000, -0.0000107100000000 ] - [ -0.0085351200000000, -0.0045007600000000, -0.0085529900000000 ] - [ 0.0017058900000000, 0.0014721500000000, 0.0004120700000000 ] - [ 0.0019018900000000, 0.0017406900000000, 0.0007722500000000 ] - [ 0.0016146600000000, 0.0014657600000000, 0.0004642400000000 ] - [ 0.0755825600000000, -0.0044694400000000, 0.0714952900000000 ] - [ 0.0038952500000000, -0.0058932000000000, 0.0121135600000000 ] - [ 0.0041892800000000, -0.0061297400000000, 0.0107601400000000 ] - [ 0.0037028000000000, -0.0057997500000000, 0.0122751700000000 ] - [ -0.0039814700000000, 0.0057090600000000, 0.0121448800000000 ] - [ -0.0042849200000000, 0.0062660900000000, 0.0118920500000000 ] - [ -0.0039805800000000, 0.0060286800000000, 0.0121739800000000 ] - [ -0.0042841000000000, 0.0061954800000000, 0.0123350000000000 ] - [ 0.0030369900000000, 0.0052791800000000, 0.0119391700000000 ] - [ 0.0034733000000000, 0.0060386700000000, 0.0121334600000000 ] - [ 0.0036992900000000, 0.0058449500000000, 0.0123063500000000 ] - [ 0.0038659000000000, 0.0059650700000000, 0.0122149000000000 ] - [ -0.0031493600000000, -0.0047498500000000, 0.0131205200000000 ] - [ -0.0031720200000000, -0.0065046900000000, 0.0126671300000000 ] - [ -0.0031707500000000, -0.0062749400000000, 0.0121872700000000 ] - [ -0.0031533200000000, -0.0051784400000000, 0.0124560600000000 ] - [ -0.0016293000000000, -0.0027854100000000, 0.0027442900000000 ] - [ -0.0015211500000000, -0.0040305100000000, 0.0023492500000000 ] - [ -0.0016841900000000, -0.0039259300000000, 0.0020386100000000 ] - [ -0.0012554400000000, -0.0038299100000000, 0.0024940000000000 ] - [ 0.0015396300000000, 0.0039068500000000, 0.0023546100000000 ] - [ -0.0037025200000000, 0.0088712500000000, -0.0061587800000000 ] - [ 0.0015584800000000, 0.0039491100000000, 0.0023131600000000 ] - [ 0.0015440000000000, 0.0035469400000000, 0.0029563800000000 ] - [ -0.0022621700000000, 0.0050271500000000, 0.0019126500000000 ] - [ -0.0016209000000000, 0.0038370800000000, 0.0022003900000000 ] - [ -0.0015169800000000, 0.0039436900000000, 0.0026223200000000 ] - [ -0.0015549300000000, 0.0038293100000000, 0.0024438800000000 ] - [ -0.0025486100000000, -0.0030328700000000, 0.0032771900000000 ] - [ 0.0012236900000000, -0.0044919400000000, 0.0022204600000000 ] - [ 0.0014287000000000, -0.0038777300000000, 0.0024524700000000 ] - [ 0.0014056700000000, -0.0038381400000000, 0.0024797200000000 ] - [ 0.0021143100000000, 0.0044414400000000, -0.0088331600000000 ] - [ -0.0016461100000000, 0.0037201400000000, -0.0111865000000000 ] - [ 0.0008007100000000, 0.0036384500000000, -0.0115152900000000 ] - [ -0.0017686900000000, 0.0037292500000000, -0.0111282300000000 ] - [ 0.0013905000000000, -0.0039056700000000, -0.0110330900000000 ] - [ 0.0010941600000000, -0.0032454900000000, -0.0108422400000000 ] - [ 0.0017036000000000, -0.0036268600000000, -0.0110703400000000 ] - [ 0.0015530700000000, -0.0036466600000000, -0.0112657000000000 ] - [ -0.0036663600000000, -0.0039738000000000, -0.0105393500000000 ] - [ -0.0020723800000000, -0.0037251600000000, -0.0111397100000000 ] - [ -0.0018626100000000, -0.0037523700000000, -0.0111829100000000 ] - [ -0.0017458500000000, -0.0036228000000000, -0.0111972200000000 ] - [ 0.0022245200000000, 0.0041370200000000, -0.0118436300000000 ] - [ 0.0018035000000000, 0.0030471300000000, -0.0115435100000000 ] - [ 0.0018242500000000, 0.0035595800000000, -0.0110112800000000 ] - [ 0.0020198900000000, 0.0039363100000000, -0.0112142000000000 ] - [ -0.0025034300000000, -0.0004976200000000, -0.0008917900000000 ] - [ -0.0039675700000000, 0.0000318400000000, 0.0017043900000000 ] - [ -0.0023939100000000, -0.0000416900000000, -0.0006490400000000 ] - [ -0.0051042000000000, 0.0019618200000000, -0.0002906100000000 ] - [ 0.0062670700000000, -0.0007109800000000, -0.0019158500000000 ] - [ 0.0021633600000000, 0.0000507100000000, -0.0007505100000000 ] - [ 0.0024723100000000, 0.0003187800000000, -0.0007322800000000 ] - [ 0.0021046500000000, -0.0000814100000000, -0.0009209200000000 ] - [ -0.0019018900000000, 0.0000862700000000, -0.0016253100000000 ] - [ -0.0016306600000000, -0.0001036900000000, -0.0009350100000000 ] - [ -0.0015545100000000, -0.0002088400000000, -0.0006010000000000 ] - [ -0.0016640100000000, -0.0001829900000000, -0.0008423400000000 ] - [ 0.0016087700000000, -0.0042017300000000, -0.0010729000000000 ] - [ 0.0021062100000000, 0.0002047100000000, -0.0006784700000000 ] - [ 0.0021840000000000, -0.0001987300000000, -0.0007759900000000 ] - [ 0.0021093300000000, -0.0003118000000000, -0.0009858200000000 ] - [ -0.0014304600000000, -0.0026983900000000, -0.0002723900000000 ] - [ 0.0025800300000000, 0.0000001700000000, -0.0005139100000000 ] - [ 0.0019122300000000, 0.0000995500000000, 0.0004924300000000 ] - [ 0.0025442400000000, 0.0000459200000000, -0.0006776300000000 ] - [ -0.0017501600000000, 0.0006735400000000, -0.0006518400000000 ] - [ -0.0021837800000000, -0.0007214000000000, -0.0007455800000000 ] - [ -0.0025341900000000, -0.0000076400000000, -0.0007113900000000 ] - [ -0.0025734200000000, -0.0001721500000000, -0.0005777100000000 ] - [ 0.0029950000000000, 0.0001208900000000, -0.0002539000000000 ] - [ 0.0026416300000000, -0.0001101300000000, -0.0005824000000000 ] - [ 0.0027623600000000, 0.0000578700000000, -0.0008517700000000 ] - [ 0.0025821900000000, -0.0001215100000000, -0.0006326100000000 ] - [ -0.0026784900000000, -0.0002176500000000, -0.0004814200000000 ] - [ -0.0045931800000000, 0.0000177100000000, -0.0003678000000000 ] - [ -0.0026156500000000, 0.0000763900000000, -0.0006751600000000 ] - [ -0.0026520300000000, 0.0002350400000000, -0.0006615800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0047361900000000, 0.0009342400000000, -0.0021914100000000 ] - [ 0.0058654100000000, 0.0030333300000000, -0.0021280200000000 ] - [ 0.0052117100000000, 0.0013297900000000, -0.0026496100000000 ] - [ 0.0054728000000000, 0.0015329600000000, -0.0021637600000000 ] - [ -0.0021581400000000, 0.0152888300000000, 0.0022397400000000 ] - [ -0.0050625700000000, -0.0015717600000000, -0.0023636400000000 ] - [ -0.0057380600000000, 0.0009518800000000, -0.0021831800000000 ] - [ -0.0050226500000000, -0.0015075300000000, -0.0024173500000000 ] - [ 0.0061346700000000, -0.0008932100000000, -0.0020742300000000 ] - [ 0.0036564300000000, -0.0011430200000000, -0.0025865200000000 ] - [ 0.0056936000000000, -0.0012374900000000, -0.0033824900000000 ] - [ 0.0051092700000000, -0.0018137200000000, -0.0020523600000000 ] - [ -0.0033597900000000, 0.0038673800000000, -0.0015095700000000 ] - [ -0.0053023900000000, 0.0005252200000000, -0.0026944000000000 ] - [ -0.0051667500000000, 0.0012285000000000, -0.0024009900000000 ] - [ -0.0050897300000000, 0.0013272600000000, -0.0024408700000000 ] - [ -0.0019498600000000, 0.0014290700000000, 0.0002507200000000 ] - [ -0.0014224900000000, 0.0011928400000000, 0.0005819800000000 ] - [ -0.0017591700000000, 0.0015564000000000, 0.0005735900000000 ] - [ -0.0014977200000000, 0.0019985400000000, -0.0005912500000000 ] - [ 0.0010587700000000, -0.0025134100000000, 0.0000514700000000 ] - [ 0.0016663600000000, -0.0009570100000000, 0.0004516800000000 ] - [ 0.0015921500000000, -0.0015936700000000, 0.0004657100000000 ] - [ 0.0018290200000000, -0.0012085100000000, 0.0004099900000000 ] - [ -0.0013338100000000, -0.0009311900000000, 0.0003258900000000 ] - [ -0.0040574000000000, -0.0008090500000000, -0.0000449100000000 ] - [ -0.0017965400000000, -0.0012814600000000, 0.0004391200000000 ] - [ -0.0016911000000000, -0.0014597800000000, 0.0000063300000000 ] - [ 0.0108535200000000, 0.0016717300000000, 0.0058170600000000 ] - [ 0.0015852100000000, 0.0017378800000000, 0.0004356700000000 ] - [ 0.0018997200000000, 0.0004096900000000, -0.0004819300000000 ] - [ 0.0015568800000000, 0.0016961300000000, 0.0004693500000000 ] - [ 0.0023031600000000, -0.0394303800000000, 0.0053572700000000 ] - [ 0.0037847300000000, -0.0055382400000000, 0.0122115600000000 ] - [ 0.0040310600000000, -0.0067065300000000, 0.0119976900000000 ] - [ 0.0036914600000000, -0.0055361400000000, 0.0122731400000000 ] - [ -0.0039200000000000, 0.0061150200000000, 0.0124992100000000 ] - [ -0.0040854400000000, 0.0056354800000000, 0.0121631000000000 ] - [ -0.0036034900000000, 0.0061159800000000, 0.0120290600000000 ] - [ -0.0041572600000000, 0.0056351300000000, 0.0122739800000000 ] - [ 0.0031743400000000, 0.0049629100000000, 0.0121599100000000 ] - [ 0.0039309300000000, 0.0063531200000000, 0.0122995800000000 ] - [ 0.0037358600000000, 0.0055999900000000, 0.0123500000000000 ] - [ 0.0038567300000000, 0.0061512200000000, 0.0121630600000000 ] - [ -0.0030696700000000, -0.0045145400000000, 0.0134983400000000 ] - [ -0.0041693700000000, -0.0055423800000000, 0.0116991900000000 ] - [ -0.0043967200000000, -0.0055392800000000, 0.0119730700000000 ] - [ -0.0026356800000000, -0.0045083900000000, 0.0128347700000000 ] - [ -0.0008347000000000, -0.0043493900000000, 0.0018626000000000 ] - [ -0.0014886300000000, -0.0032940600000000, 0.0025269100000000 ] - [ -0.0017766700000000, -0.0043757700000000, 0.0020298700000000 ] - [ -0.0012591900000000, -0.0035541400000000, 0.0025942700000000 ] - [ 0.0015507400000000, 0.0042132500000000, 0.0022926200000000 ] - [ -0.0068984500000000, 0.0061316800000000, -0.0057990900000000 ] - [ 0.0015282300000000, 0.0041553600000000, 0.0022613000000000 ] - [ 0.0007913000000000, 0.0023927100000000, 0.0050442400000000 ] - [ -0.0022017800000000, 0.0037070800000000, 0.0019960600000000 ] - [ -0.0011198300000000, 0.0041349300000000, 0.0023666900000000 ] - [ -0.0014577200000000, 0.0037783500000000, 0.0027895400000000 ] - [ -0.0013882400000000, 0.0040883200000000, 0.0023726900000000 ] - [ -0.0041378300000000, -0.0025841000000000, 0.0035201900000000 ] - [ 0.0018021700000000, -0.0028858400000000, 0.0026309700000000 ] - [ 0.0015883300000000, -0.0040025600000000, 0.0023812200000000 ] - [ 0.0014512500000000, -0.0037612600000000, 0.0024059900000000 ] - [ -0.0021925800000000, 0.0005565500000000, -0.0108414500000000 ] - [ -0.0017851700000000, 0.0041078300000000, -0.0112474200000000 ] - [ -0.0017303200000000, 0.0030904000000000, -0.0121694800000000 ] - [ -0.0018008500000000, 0.0040430000000000, -0.0112442000000000 ] - [ 0.0018025000000000, -0.0033202600000000, -0.0113208700000000 ] - [ 0.0017484300000000, -0.0044820600000000, -0.0116079300000000 ] - [ 0.0016358600000000, -0.0033695200000000, -0.0109743800000000 ] - [ 0.0016963800000000, -0.0039706300000000, -0.0112451700000000 ] - [ -0.0016971400000000, -0.0043830000000000, -0.0110951900000000 ] - [ -0.0014939900000000, -0.0031755200000000, -0.0113167800000000 ] - [ -0.0018093400000000, -0.0038377300000000, -0.0113446700000000 ] - [ -0.0017714800000000, -0.0035409900000000, -0.0111426300000000 ] - [ 0.0016969700000000, 0.0036096500000000, -0.0116085000000000 ] - [ 0.0017927700000000, 0.0041956700000000, -0.0104750800000000 ] - [ 0.0016849200000000, 0.0036481300000000, -0.0107952700000000 ] - [ 0.0017691500000000, 0.0038814200000000, -0.0114557400000000 ] - [ -0.0025008700000000, -0.0010313100000000, -0.0008904700000000 ] - [ -0.0035144400000000, 0.0005536300000000, 0.0011553400000000 ] - [ -0.0020623000000000, -0.0008549100000000, -0.0006214900000000 ] - [ -0.0023797500000000, 0.0002399200000000, -0.0013603100000000 ] - [ 0.0023992100000000, 0.0041258400000000, -0.0006350900000000 ] - [ 0.0020443400000000, -0.0006888400000000, -0.0009699300000000 ] - [ 0.0025063400000000, 0.0011876700000000, -0.0006557300000000 ] - [ 0.0021029400000000, -0.0004842900000000, -0.0009603400000000 ] - [ -0.0018847400000000, -0.0001823900000000, -0.0022534200000000 ] - [ -0.0026257700000000, -0.0002018400000000, -0.0006247600000000 ] - [ -0.0022271800000000, 0.0001798900000000, -0.0004687100000000 ] - [ -0.0019801800000000, 0.0000499400000000, -0.0008790700000000 ] - [ 0.0027135600000000, 0.0033203100000000, 0.0034379200000000 ] - [ 0.0023047000000000, -0.0010466500000000, -0.0008030800000000 ] - [ 0.0020893200000000, 0.0005478400000000, -0.0009906200000000 ] - [ 0.0020330000000000, -0.0008243100000000, -0.0009237700000000 ] - [ 0.0056074300000000, 0.0026451800000000, -0.0006919500000000 ] - [ 0.0026599300000000, -0.0004664000000000, -0.0006099800000000 ] - [ 0.0028507100000000, 0.0004993800000000, -0.0010351000000000 ] - [ 0.0026656900000000, -0.0003182100000000, -0.0005388500000000 ] - [ -0.0025468800000000, -0.0006373300000000, -0.0005559300000000 ] - [ -0.0022346000000000, -0.0005426100000000, -0.0006449200000000 ] - [ -0.0026784200000000, -0.0000752400000000, -0.0004993400000000 ] - [ -0.0024454700000000, -0.0002430400000000, -0.0006469900000000 ] - [ 0.0026513700000000, 0.0002613300000000, -0.0004034800000000 ] - [ 0.0025151800000000, -0.0004403500000000, -0.0006249100000000 ] - [ 0.0025721700000000, 0.0005091000000000, -0.0008585000000000 ] - [ 0.0025566100000000, -0.0004513100000000, -0.0005597700000000 ] - [ -0.0027399800000000, -0.0006264300000000, -0.0005037600000000 ] - [ -0.0008784700000000, 0.0018943900000000, -0.0016528700000000 ] - [ -0.0025525300000000, -0.0002098800000000, -0.0005718000000000 ] - [ -0.0027002200000000, 0.0004195400000000, -0.0004943200000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0054149600000000, 0.0016399200000000, -0.0026629500000000 ] - [ 0.0042834000000000, -0.0004326000000000, -0.0027225900000000 ] - [ 0.0049316100000000, 0.0012418600000000, -0.0022018900000000 ] - [ 0.0046674500000000, 0.0010358900000000, -0.0026879000000000 ] - [ -0.0077595700000000, -0.0178556800000000, -0.0067814100000000 ] - [ -0.0050817100000000, -0.0010011100000000, -0.0024878200000000 ] - [ -0.0044267800000000, -0.0035209600000000, -0.0026714200000000 ] - [ -0.0051221200000000, -0.0010655300000000, -0.0024349800000000 ] - [ 0.0039930600000000, -0.0016989700000000, -0.0027798500000000 ] - [ 0.0064698800000000, -0.0014194500000000, -0.0022666200000000 ] - [ 0.0044526400000000, -0.0013364000000000, -0.0014669200000000 ] - [ 0.0050411500000000, -0.0007624800000000, -0.0028015200000000 ] - [ -0.0068013000000000, -0.0013098000000000, -0.0033451800000000 ] - [ -0.0048460600000000, 0.0020439400000000, -0.0021593000000000 ] - [ -0.0049758000000000, 0.0013473200000000, -0.0024506200000000 ] - [ -0.0050564900000000, 0.0012461300000000, -0.0024100000000000 ] - [ -0.0013357700000000, 0.0014703600000000, 0.0006284200000000 ] - [ -0.0018699100000000, 0.0016876600000000, 0.0002895400000000 ] - [ -0.0015284600000000, 0.0013393400000000, 0.0003043100000000 ] - [ -0.0017894400000000, 0.0008986700000000, 0.0014639600000000 ] - [ 0.0022406100000000, -0.0003718600000000, 0.0008275700000000 ] - [ 0.0016203100000000, -0.0019373300000000, 0.0004275800000000 ] - [ 0.0016924900000000, -0.0013036600000000, 0.0004132200000000 ] - [ 0.0014574700000000, -0.0016880800000000, 0.0004685500000000 ] - [ -0.0019546100000000, -0.0019636400000000, 0.0005545600000000 ] - [ 0.0007501900000000, -0.0020787800000000, 0.0009159300000000 ] - [ -0.0014873900000000, -0.0016135000000000, 0.0004403800000000 ] - [ -0.0015857700000000, -0.0014381900000000, 0.0008741500000000 ] - [ -0.0075998200000000, 0.0012507700000000, -0.0049296200000000 ] - [ 0.0016995900000000, 0.0011584500000000, 0.0004426700000000 ] - [ 0.0013838600000000, 0.0024872900000000, 0.0013703000000000 ] - [ 0.0017283700000000, 0.0012001000000000, 0.0004096200000000 ] - [ 0.0051202700000000, 0.0276629200000000, 0.0187441600000000 ] - [ 0.0038523900000000, -0.0063187200000000, 0.0121614600000000 ] - [ 0.0036216000000000, -0.0051507000000000, 0.0123939100000000 ] - [ 0.0039467400000000, -0.0063206800000000, 0.0120998000000000 ] - [ -0.0037162000000000, 0.0057431500000000, 0.0118727500000000 ] - [ -0.0035517300000000, 0.0062196900000000, 0.0122100500000000 ] - [ -0.0040398400000000, 0.0057441700000000, 0.0123428900000000 ] - [ -0.0034809900000000, 0.0062192300000000, 0.0120982800000000 ] - [ 0.0044691800000000, 0.0068964400000000, 0.0122149500000000 ] - [ 0.0037093000000000, 0.0055012800000000, 0.0120742800000000 ] - [ 0.0039014600000000, 0.0062555300000000, 0.0120229700000000 ] - [ 0.0037811200000000, 0.0057060200000000, 0.0122093300000000 ] - [ -0.0045752100000000, -0.0073452700000000, 0.0108742400000000 ] - [ -0.0034715900000000, -0.0063165900000000, 0.0126770400000000 ] - [ -0.0032387700000000, -0.0063133300000000, 0.0123975200000000 ] - [ -0.0049898000000000, -0.0073392600000000, 0.0115425700000000 ] - [ -0.0021280200000000, -0.0034520300000000, 0.0029130500000000 ] - [ -0.0014898000000000, -0.0044944800000000, 0.0022516800000000 ] - [ -0.0012014600000000, -0.0034092500000000, 0.0027522900000000 ] - [ -0.0017200200000000, -0.0042308300000000, 0.0021837500000000 ] - [ 0.0014277800000000, 0.0035721500000000, 0.0024870400000000 ] - [ 0.0098242800000000, 0.0016604900000000, 0.0105587800000000 ] - [ 0.0014501600000000, 0.0036298300000000, 0.0025179500000000 ] - [ 0.0021812400000000, 0.0053791500000000, -0.0002362200000000 ] - [ -0.0007882800000000, 0.0041040700000000, 0.0027731600000000 ] - [ -0.0018557100000000, 0.0036498800000000, 0.0024119600000000 ] - [ -0.0015233300000000, 0.0040089100000000, 0.0019863300000000 ] - [ -0.0015911600000000, 0.0036955300000000, 0.0024090400000000 ] - [ 0.0071643800000000, -0.0052173800000000, 0.0012504300000000 ] - [ 0.0011770700000000, -0.0048983600000000, 0.0021494000000000 ] - [ 0.0013877100000000, -0.0037830900000000, 0.0023960500000000 ] - [ 0.0015274200000000, -0.0040243900000000, 0.0023731000000000 ] - [ -0.0012527200000000, 0.0067853400000000, -0.0113951000000000 ] - [ -0.0016878100000000, 0.0032226000000000, -0.0110974500000000 ] - [ -0.0017559300000000, 0.0042432700000000, -0.0101936600000000 ] - [ -0.0016700900000000, 0.0032875000000000, -0.0110983000000000 ] - [ 0.0016674100000000, -0.0040068900000000, -0.0110240900000000 ] - [ 0.0017232800000000, -0.0028522300000000, -0.0107392300000000 ] - [ 0.0018365600000000, -0.0039626800000000, -0.0113700800000000 ] - [ 0.0017772500000000, -0.0033599400000000, -0.0110966500000000 ] - [ -0.0017662300000000, -0.0029444600000000, -0.0112531200000000 ] - [ -0.0019751600000000, -0.0041548100000000, -0.0110282300000000 ] - [ -0.0016627300000000, -0.0034964000000000, -0.0109997300000000 ] - [ -0.0017015800000000, -0.0037923200000000, -0.0112031000000000 ] - [ 0.0017823600000000, 0.0037216800000000, -0.0107355800000000 ] - [ 0.0016809700000000, 0.0031617800000000, -0.0118612500000000 ] - [ 0.0017841700000000, 0.0036854200000000, -0.0115497200000000 ] - [ 0.0016986800000000, 0.0034465700000000, -0.0108871900000000 ] - [ -0.0018131100000000, 0.0009280300000000, -0.0007493600000000 ] - [ -0.0008101000000000, -0.0006364000000000, -0.0028213000000000 ] - [ -0.0022573000000000, 0.0007502200000000, -0.0010189900000000 ] - [ -0.0019761600000000, -0.0002967700000000, -0.0002163000000000 ] - [ 0.0018868500000000, -0.0040179400000000, -0.0010066000000000 ] - [ 0.0022748200000000, 0.0007924100000000, -0.0006692000000000 ] - [ 0.0018184500000000, -0.0010826500000000, -0.0009857400000000 ] - [ 0.0022157100000000, 0.0005889700000000, -0.0006782300000000 ] - [ -0.0024313800000000, 0.0002886200000000, 0.0006230300000000 ] - [ -0.0016939300000000, 0.0003054600000000, -0.0010141900000000 ] - [ -0.0020787500000000, -0.0000828200000000, -0.0011682100000000 ] - [ -0.0023279100000000, 0.0000590400000000, -0.0007621100000000 ] - [ 0.0017329100000000, -0.0036341000000000, -0.0052464800000000 ] - [ 0.0020113800000000, 0.0009400300000000, -0.0008369100000000 ] - [ 0.0022303800000000, -0.0006524200000000, -0.0006465600000000 ] - [ 0.0022815400000000, 0.0007186100000000, -0.0007204200000000 ] - [ -0.0004912300000000, -0.0025817800000000, -0.0004250200000000 ] - [ 0.0025467900000000, 0.0006119700000000, -0.0005855900000000 ] - [ 0.0023503300000000, -0.0003647900000000, -0.0001777200000000 ] - [ 0.0025413600000000, 0.0004671600000000, -0.0006562100000000 ] - [ -0.0026664400000000, 0.0004873900000000, -0.0006367900000000 ] - [ -0.0029738800000000, 0.0003959600000000, -0.0005481800000000 ] - [ -0.0025269200000000, -0.0000710100000000, -0.0006967300000000 ] - [ -0.0027593800000000, 0.0000936100000000, -0.0005497200000000 ] - [ 0.0025482900000000, -0.0004080500000000, -0.0007960000000000 ] - [ 0.0026914100000000, 0.0002913900000000, -0.0005701400000000 ] - [ 0.0026346900000000, -0.0006579300000000, -0.0003336400000000 ] - [ 0.0026500600000000, 0.0003033900000000, -0.0006347200000000 ] - [ -0.0024652300000000, 0.0007769000000000, -0.0006919900000000 ] - [ -0.0042464900000000, -0.0016678100000000, 0.0003912100000000 ] - [ -0.0026543200000000, 0.0003570400000000, -0.0006225100000000 ] - [ -0.0025071300000000, -0.0002699000000000, -0.0007003600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0056295400000000, 0.0015838400000000, -0.0021912000000000 ] - [ 0.0063071100000000, 0.0021171800000000, -0.0020762200000000 ] - [ 0.0049576800000000, 0.0012690900000000, -0.0026335600000000 ] - [ 0.0046263400000000, 0.0009752700000000, -0.0027103600000000 ] - [ 0.0447724300000000, 0.0004766300000000, 0.0874264900000000 ] - [ -0.0050301700000000, -0.0013430800000000, -0.0023099100000000 ] - [ -0.0074379900000000, -0.0003732500000000, -0.0023527200000000 ] - [ -0.0050422100000000, -0.0012997800000000, -0.0025863900000000 ] - [ 0.0058926100000000, -0.0004500900000000, -0.0019939800000000 ] - [ 0.0051061200000000, -0.0018269500000000, -0.0017711000000000 ] - [ 0.0050979400000000, -0.0015317300000000, -0.0028551000000000 ] - [ 0.0048896800000000, -0.0009350100000000, -0.0026770300000000 ] - [ -0.0047183700000000, 0.0030735700000000, -0.0020655800000000 ] - [ -0.0049783500000000, 0.0016369000000000, -0.0021008900000000 ] - [ -0.0050154900000000, 0.0013319500000000, -0.0027612200000000 ] - [ -0.0050460000000000, 0.0012844600000000, -0.0026427100000000 ] - [ -0.0014278600000000, 0.0007881400000000, 0.0003786500000000 ] - [ -0.0011216600000000, 0.0023689900000000, 0.0005712200000000 ] - [ -0.0016647200000000, 0.0016350400000000, 0.0005132600000000 ] - [ -0.0017080100000000, 0.0010815500000000, 0.0008433600000000 ] - [ 0.0021001300000000, -0.0022348100000000, 0.0002503400000000 ] - [ 0.0017221100000000, -0.0015277600000000, 0.0003504100000000 ] - [ 0.0015901900000000, -0.0014795300000000, 0.0005699800000000 ] - [ 0.0016818400000000, -0.0013780100000000, 0.0004822400000000 ] - [ -0.0021234700000000, -0.0017913000000000, 0.0004248100000000 ] - [ -0.0040070600000000, -0.0004511200000000, -0.0001039300000000 ] - [ -0.0015614200000000, -0.0013662000000000, 0.0005013100000000 ] - [ -0.0008982100000000, -0.0017808900000000, 0.0007439400000000 ] - [ 0.0085300700000000, 0.0035237000000000, 0.0014990600000000 ] - [ 0.0016395800000000, 0.0014269200000000, 0.0003775000000000 ] - [ 0.0015879100000000, 0.0018294600000000, 0.0016481400000000 ] - [ 0.0016102200000000, 0.0014666500000000, 0.0005056400000000 ] - [ -0.0528715400000000, -0.0125645200000000, -0.1170187900000000 ] - [ 0.0038923800000000, -0.0059042900000000, 0.0119935400000000 ] - [ 0.0052430100000000, -0.0061279100000000, 0.0144639100000000 ] - [ 0.0037290100000000, -0.0058418900000000, 0.0123847000000000 ] - [ -0.0038326800000000, 0.0060858300000000, 0.0123332100000000 ] - [ -0.0036724500000000, 0.0058417400000000, 0.0123039000000000 ] - [ -0.0038609300000000, 0.0056149600000000, 0.0123326700000000 ] - [ -0.0041145100000000, 0.0059533400000000, 0.0123051500000000 ] - [ 0.0040625900000000, 0.0059559800000000, 0.0117249600000000 ] - [ 0.0038704200000000, 0.0058173200000000, 0.0118597900000000 ] - [ 0.0036971400000000, 0.0057646300000000, 0.0124864900000000 ] - [ 0.0037896400000000, 0.0059528700000000, 0.0123719800000000 ] - [ -0.0035456100000000, -0.0052774200000000, 0.0126622800000000 ] - [ -0.0038150600000000, -0.0061445300000000, 0.0123379100000000 ] - [ -0.0033337600000000, -0.0064177200000000, 0.0123322800000000 ] - [ -0.0028789500000000, -0.0046117600000000, 0.0126557900000000 ] - [ -0.0017017600000000, -0.0038572700000000, 0.0019465800000000 ] - [ -0.0015724700000000, -0.0041806100000000, 0.0022218700000000 ] - [ -0.0013322000000000, -0.0038139500000000, 0.0028419400000000 ] - [ -0.0013629500000000, -0.0036792400000000, 0.0025790700000000 ] - [ 0.0014796800000000, 0.0039781700000000, 0.0023036700000000 ] - [ 0.0063990300000000, 0.0013670700000000, 0.0041624600000000 ] - [ 0.0014520100000000, 0.0038817900000000, 0.0024153500000000 ] - [ 0.0009677900000000, 0.0027281500000000, 0.0049918500000000 ] - [ -0.0003153800000000, 0.0016785500000000, 0.0026095200000000 ] - [ -0.0014129100000000, 0.0042647600000000, 0.0021006400000000 ] - [ -0.0015520200000000, 0.0041010900000000, 0.0028223300000000 ] - [ -0.0014179900000000, 0.0036596100000000, 0.0026457700000000 ] - [ -0.0007960100000000, -0.0033164600000000, 0.0028227400000000 ] - [ 0.0013574600000000, -0.0043341200000000, 0.0021839300000000 ] - [ 0.0014320700000000, -0.0038901400000000, 0.0024740100000000 ] - [ 0.0014586900000000, -0.0038408600000000, 0.0024133000000000 ] - [ 0.0003602000000000, 0.0050159400000000, 0.0066817600000000 ] - [ -0.0017767000000000, 0.0037612100000000, -0.0112456200000000 ] - [ -0.0016256100000000, 0.0041774800000000, -0.0072415200000000 ] - [ -0.0016775900000000, 0.0036590200000000, -0.0109884300000000 ] - [ 0.0017019600000000, -0.0037464900000000, -0.0116138500000000 ] - [ 0.0015680400000000, -0.0040069900000000, -0.0118471900000000 ] - [ 0.0016866000000000, -0.0035706200000000, -0.0109304900000000 ] - [ 0.0017714600000000, -0.0036273600000000, -0.0108528300000000 ] - [ -0.0011998900000000, -0.0039648500000000, -0.0112968100000000 ] - [ -0.0018487600000000, -0.0038862100000000, -0.0112280600000000 ] - [ -0.0016767400000000, -0.0036987100000000, -0.0108868500000000 ] - [ -0.0016803700000000, -0.0035453500000000, -0.0109156100000000 ] - [ 0.0022497000000000, 0.0035978700000000, -0.0116232600000000 ] - [ 0.0019177400000000, 0.0039471400000000, -0.0113052500000000 ] - [ 0.0016402900000000, 0.0038307600000000, -0.0108959700000000 ] - [ 0.0016572600000000, 0.0033992300000000, -0.0108761200000000 ] - [ -0.0022949000000000, -0.0004933900000000, -0.0008970500000000 ] - [ -0.0031250500000000, 0.0022496700000000, -0.0026676400000000 ] - [ -0.0022226600000000, 0.0002319900000000, -0.0007127800000000 ] - [ -0.0004654200000000, -0.0028888900000000, -0.0023907400000000 ] - [ 0.0001500400000000, 0.0008982400000000, 0.0007040100000000 ] - [ 0.0021670800000000, 0.0000694100000000, -0.0005503300000000 ] - [ 0.0029056700000000, 0.0001619000000000, -0.0013616500000000 ] - [ 0.0021383700000000, -0.0000291900000000, -0.0011266400000000 ] - [ -0.0019993700000000, -0.0001864500000000, -0.0014020000000000 ] - [ -0.0020944700000000, 0.0003504700000000, -0.0008749300000000 ] - [ -0.0029539400000000, 0.0004353800000000, -0.0008184100000000 ] - [ -0.0024124100000000, -0.0004367800000000, -0.0007389300000000 ] - [ -0.0001177700000000, 0.0047766000000000, 0.0077970100000000 ] - [ 0.0020419100000000, -0.0000385900000000, -0.0004650500000000 ] - [ 0.0021340500000000, 0.0000573500000000, -0.0015168900000000 ] - [ 0.0020632400000000, -0.0002127800000000, -0.0013215300000000 ] - [ 0.0020603900000000, 0.0008493900000000, -0.0015509700000000 ] - [ 0.0026003800000000, -0.0001668500000000, -0.0005028900000000 ] - [ 0.0017566700000000, -0.0012254600000000, -0.0021475200000000 ] - [ 0.0026113100000000, 0.0001896200000000, -0.0006638000000000 ] - [ -0.0026092000000000, -0.0005773900000000, -0.0002365900000000 ] - [ -0.0027960600000000, 0.0002426600000000, -0.0000810500000000 ] - [ -0.0025135400000000, 0.0000431700000000, -0.0009002100000000 ] - [ -0.0024915500000000, -0.0001757700000000, -0.0009841800000000 ] - [ 0.0019956700000000, 0.0000932400000000, -0.0007032100000000 ] - [ 0.0025670400000000, 0.0000012500000000, -0.0005238100000000 ] - [ 0.0027214400000000, -0.0000542500000000, -0.0008148900000000 ] - [ 0.0025882100000000, -0.0001383300000000, -0.0006686200000000 ] - [ -0.0026889100000000, -0.0000888200000000, -0.0003093100000000 ] - [ -0.0048797400000000, -0.0023881100000000, 0.0032244600000000 ] - [ -0.0026143900000000, 0.0000964100000000, -0.0009129700000000 ] - [ -0.0026919300000000, 0.0000692000000000, -0.0011340200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0045198800000000, 0.0009911700000000, -0.0026585900000000 ] - [ 0.0038520000000000, 0.0004705400000000, -0.0027737900000000 ] - [ 0.0051882500000000, 0.0013059500000000, -0.0022200300000000 ] - [ 0.0055235300000000, 0.0016021700000000, -0.0021430700000000 ] - [ -0.0580571100000000, -0.0030623800000000, -0.0960883300000000 ] - [ -0.0051160500000000, -0.0012301000000000, -0.0025409300000000 ] - [ -0.0027437600000000, -0.0021862600000000, -0.0024600800000000 ] - [ -0.0051029200000000, -0.0012732500000000, -0.0022669500000000 ] - [ 0.0042656000000000, -0.0021173800000000, -0.0028480000000000 ] - [ 0.0050504700000000, -0.0007496000000000, -0.0030625500000000 ] - [ 0.0050563500000000, -0.0010372100000000, -0.0020054100000000 ] - [ 0.0052577800000000, -0.0016338400000000, -0.0021786600000000 ] - [ -0.0053963900000000, -0.0004987300000000, -0.0027737300000000 ] - [ -0.0051613300000000, 0.0009423100000000, -0.0027459000000000 ] - [ -0.0051296600000000, 0.0012394400000000, -0.0020933400000000 ] - [ -0.0050985800000000, 0.0012879200000000, -0.0022101500000000 ] - [ -0.0018590600000000, 0.0021020900000000, 0.0004965000000000 ] - [ -0.0021561800000000, 0.0005371600000000, 0.0003086700000000 ] - [ -0.0016213700000000, 0.0012608300000000, 0.0003665700000000 ] - [ -0.0015771800000000, 0.0018115700000000, 0.0000443400000000 ] - [ 0.0011722500000000, -0.0006453400000000, 0.0006219000000000 ] - [ 0.0015616300000000, -0.0013708800000000, 0.0005269600000000 ] - [ 0.0016940800000000, -0.0014174600000000, 0.0003095200000000 ] - [ 0.0016038500000000, -0.0015176300000000, 0.0003960900000000 ] - [ -0.0011639400000000, -0.0011029400000000, 0.0004551300000000 ] - [ 0.0006885300000000, -0.0024331100000000, 0.0009750400000000 ] - [ -0.0017254500000000, -0.0015285700000000, 0.0003780700000000 ] - [ -0.0023963800000000, -0.0011095600000000, 0.0001310200000000 ] - [ -0.0052814800000000, -0.0006448600000000, -0.0005931700000000 ] - [ 0.0016470100000000, 0.0014694700000000, 0.0005003000000000 ] - [ 0.0016952100000000, 0.0010667200000000, -0.0007628600000000 ] - [ 0.0016757000000000, 0.0014296700000000, 0.0003728300000000 ] - [ 0.0636700500000000, 0.0008245600000000, 0.1456195900000000 ] - [ 0.0037466900000000, -0.0059521900000000, 0.0123778500000000 ] - [ 0.0023897300000000, -0.0057298400000000, 0.0099079000000000 ] - [ 0.0039078500000000, -0.0060132900000000, 0.0119903300000000 ] - [ -0.0038072000000000, 0.0057701500000000, 0.0120427500000000 ] - [ -0.0039682000000000, 0.0060154200000000, 0.0120694100000000 ] - [ -0.0037781800000000, 0.0062397500000000, 0.0120419400000000 ] - [ -0.0035281500000000, 0.0059045400000000, 0.0120705600000000 ] - [ 0.0035652000000000, 0.0058991500000000, 0.0126416200000000 ] - [ 0.0037642700000000, 0.0060406000000000, 0.0125104200000000 ] - [ 0.0039388000000000, 0.0060897800000000, 0.0118896200000000 ] - [ 0.0038480800000000, 0.0059047900000000, 0.0120018100000000 ] - [ -0.0040861100000000, -0.0065676400000000, 0.0117255100000000 ] - [ -0.0038157800000000, -0.0057183100000000, 0.0120432200000000 ] - [ -0.0043017200000000, -0.0054379700000000, 0.0120377000000000 ] - [ -0.0047482400000000, -0.0072339200000000, 0.0117188700000000 ] - [ -0.0012838000000000, -0.0039311500000000, 0.0028278600000000 ] - [ -0.0014073700000000, -0.0036059100000000, 0.0025556200000000 ] - [ -0.0016457600000000, -0.0039729800000000, 0.0019420100000000 ] - [ -0.0016142400000000, -0.0041044200000000, 0.0022017600000000 ] - [ 0.0015002000000000, 0.0038071900000000, 0.0024750800000000 ] - [ -0.0034926700000000, 0.0064535000000000, 0.0006030500000000 ] - [ 0.0015280900000000, 0.0039031700000000, 0.0023626000000000 ] - [ 0.0020037700000000, 0.0050455200000000, -0.0001881600000000 ] - [ -0.0026499700000000, 0.0060867000000000, 0.0021789000000000 ] - [ -0.0015698500000000, 0.0035222100000000, 0.0026739400000000 ] - [ -0.0014255800000000, 0.0036789300000000, 0.0019584600000000 ] - [ -0.0015622900000000, 0.0041234900000000, 0.0021347200000000 ] - [ 0.0037265000000000, -0.0044530700000000, 0.0019684300000000 ] - [ 0.0016174900000000, -0.0034575400000000, 0.0025928800000000 ] - [ 0.0015478700000000, -0.0038945100000000, 0.0023060400000000 ] - [ 0.0015188900000000, -0.0039412600000000, 0.0023663100000000 ] - [ -0.0038747000000000, 0.0022771000000000, -0.0294998700000000 ] - [ -0.0016940200000000, 0.0035700700000000, -0.0110990300000000 ] - [ -0.0017815500000000, 0.0031544400000000, -0.0150509200000000 ] - [ -0.0017938600000000, 0.0036723200000000, -0.0113549300000000 ] - [ 0.0017665600000000, -0.0035857000000000, -0.0107346500000000 ] - [ 0.0019004300000000, -0.0033269400000000, -0.0105037900000000 ] - [ 0.0017838200000000, -0.0037592300000000, -0.0114116500000000 ] - [ 0.0016983400000000, -0.0037038000000000, -0.0114900100000000 ] - [ -0.0022846600000000, -0.0033662200000000, -0.0110424400000000 ] - [ -0.0016269000000000, -0.0034461000000000, -0.0111163400000000 ] - [ -0.0017953100000000, -0.0036328500000000, -0.0114563100000000 ] - [ -0.0017914100000000, -0.0037841500000000, -0.0114267900000000 ] - [ 0.0012253800000000, 0.0037335500000000, -0.0107309300000000 ] - [ 0.0015531200000000, 0.0033730100000000, -0.0110510900000000 ] - [ 0.0018303300000000, 0.0035009500000000, -0.0114448300000000 ] - [ 0.0018124600000000, 0.0039271400000000, -0.0114651400000000 ] - [ -0.0020278700000000, 0.0003832600000000, -0.0007428900000000 ] - [ -0.0011823200000000, -0.0023764000000000, 0.0010324100000000 ] - [ -0.0020997900000000, -0.0003362000000000, -0.0009242300000000 ] - [ -0.0038497600000000, 0.0027709100000000, 0.0007389200000000 ] - [ 0.0041768300000000, -0.0007816800000000, -0.0023349100000000 ] - [ 0.0021511500000000, 0.0000345200000000, -0.0010863400000000 ] - [ 0.0014200700000000, -0.0000538700000000, -0.0002806700000000 ] - [ 0.0021794200000000, 0.0001317700000000, -0.0005142300000000 ] - [ -0.0023186800000000, 0.0002894300000000, -0.0002531700000000 ] - [ -0.0022190500000000, -0.0002454800000000, -0.0007667100000000 ] - [ -0.0013676400000000, -0.0003269400000000, -0.0008178400000000 ] - [ -0.0019053800000000, 0.0005349200000000, -0.0008996500000000 ] - [ 0.0045327400000000, -0.0050806100000000, -0.0095096700000000 ] - [ 0.0022778700000000, -0.0000615400000000, -0.0011721600000000 ] - [ 0.0021854000000000, -0.0001598500000000, -0.0001198500000000 ] - [ 0.0022548300000000, 0.0001056900000000, -0.0003221100000000 ] - [ 0.0031162300000000, -0.0007139600000000, 0.0003581000000000 ] - [ 0.0026053100000000, 0.0003131100000000, -0.0006903200000000 ] - [ 0.0034647300000000, 0.0013933400000000, 0.0009590400000000 ] - [ 0.0025943800000000, -0.0000415100000000, -0.0005323200000000 ] - [ -0.0025924900000000, 0.0004295400000000, -0.0009564900000000 ] - [ -0.0024073300000000, -0.0003956600000000, -0.0011110200000000 ] - [ -0.0026917500000000, -0.0001887600000000, -0.0002969700000000 ] - [ -0.0027135000000000, 0.0000252600000000, -0.0002125100000000 ] - [ 0.0032072500000000, -0.0002378700000000, -0.0004880900000000 ] - [ 0.0026399100000000, -0.0001489900000000, -0.0006705800000000 ] - [ 0.0024851100000000, -0.0000915200000000, -0.0003869500000000 ] - [ 0.0026185700000000, -0.0000105100000000, -0.0005271700000000 ] - [ -0.0025198300000000, 0.0002326600000000, -0.0008839200000000 ] - [ -0.0002870200000000, 0.0026218400000000, -0.0044673400000000 ] - [ -0.0025923100000000, 0.0000511700000000, -0.0002837200000000 ] - [ -0.0025167800000000, 0.0000769800000000, -0.0000639200000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0051807600000000, 0.0012152100000000, -0.0024114600000000 ] - [ 0.0430021800000000, -0.0338977700000000, -0.0030712400000000 ] - [ 0.0051740100000000, 0.0013047400000000, -0.0024609000000000 ] - [ 0.0060357500000000, 0.0012820500000000, -0.0028850900000000 ] - [ -0.0050714600000000, -0.0008215300000000, -0.0019559300000000 ] - [ -0.0048898900000000, -0.0013600000000000, -0.0024899300000000 ] - [ -0.0051279400000000, -0.0007175300000000, -0.0031086200000000 ] - [ -0.0048783600000000, -0.0013858300000000, -0.0024042200000000 ] - [ 0.0048236100000000, -0.0013500700000000, -0.0023376200000000 ] - [ 0.0019981400000000, -0.0011390600000000, -0.0001364200000000 ] - [ 0.0048379500000000, -0.0010952300000000, -0.0024807100000000 ] - [ 0.0047539300000000, -0.0011630800000000, -0.0025669700000000 ] - [ -0.0057903000000000, 0.0014271200000000, -0.0021353400000000 ] - [ -0.0051861700000000, 0.0021801700000000, -0.0024507500000000 ] - [ -0.0053910300000000, 0.0015449900000000, -0.0022980700000000 ] - [ -0.0049734600000000, 0.0021187000000000, -0.0023595200000000 ] - [ -0.0015369200000000, 0.0015218700000000, 0.0004328400000000 ] - [ -0.0005221800000000, 0.0008405900000000, 0.0002618500000000 ] - [ -0.0012489200000000, 0.0016049600000000, 0.0004979800000000 ] - [ -0.0014331500000000, 0.0014441900000000, 0.0004882900000000 ] - [ 0.0020104300000000, -0.0012464800000000, 0.0004896100000000 ] - [ 0.0023517900000000, -0.0014654100000000, 0.0003653600000000 ] - [ 0.0017976300000000, -0.0012400400000000, 0.0003386700000000 ] - [ 0.0023660500000000, -0.0014690200000000, 0.0003091200000000 ] - [ -0.0016367100000000, -0.0013329700000000, 0.0004193900000000 ] - [ -0.0042965100000000, -0.0001898400000000, 0.0006114100000000 ] - [ -0.0017537500000000, -0.0013669800000000, 0.0004408100000000 ] - [ -0.0020348600000000, -0.0014339500000000, 0.0005215800000000 ] - [ 0.0006090500000000, 0.0013593000000000, -0.0006647100000000 ] - [ 0.0015163600000000, 0.0015123300000000, 0.0003916300000000 ] - [ 0.0010067400000000, 0.0013627100000000, 0.0006810800000000 ] - [ 0.0014884300000000, 0.0015543000000000, 0.0004991700000000 ] - [ 0.0039517600000000, -0.0052752000000000, 0.0119748800000000 ] - [ 0.0038505100000000, -0.0059289100000000, 0.0121038300000000 ] - [ 0.0040155300000000, -0.0062173400000000, 0.0123444200000000 ] - [ 0.0035832300000000, -0.0056974500000000, 0.0123125300000000 ] - [ -0.0038880300000000, 0.0059688000000000, 0.0122244300000000 ] - [ -0.0038704200000000, 0.0052276000000000, 0.0127118400000000 ] - [ -0.0038697700000000, 0.0059911900000000, 0.0121967100000000 ] - [ 0.0013498200000000, -0.0023856100000000, 0.0072737400000000 ] - [ 0.0045983200000000, 0.0066203200000000, 0.0133548500000000 ] - [ 0.0039500200000000, 0.0055614300000000, 0.0122649500000000 ] - [ 0.0038467300000000, 0.0058968600000000, 0.0121218400000000 ] - [ 0.0038842900000000, 0.0058274800000000, 0.0122587500000000 ] - [ -0.0037341900000000, -0.0058903500000000, 0.0122167900000000 ] - [ -0.0037585700000000, -0.0060299400000000, 0.0122444700000000 ] - [ -0.0035500100000000, -0.0062473600000000, 0.0123201800000000 ] - [ 0.0002308000000000, -0.0002511200000000, 0.0144637200000000 ] - [ -0.0644364400000000, 0.0415555500000000, -0.0020117300000000 ] - [ -0.0016703600000000, -0.0038067300000000, 0.0023727100000000 ] - [ -0.0019229900000000, -0.0039481400000000, 0.0022951800000000 ] - [ -0.0015458200000000, -0.0038584400000000, 0.0023830900000000 ] - [ 0.0014019800000000, 0.0038510600000000, 0.0024644200000000 ] - [ 0.0016756900000000, 0.0040064700000000, 0.0003812900000000 ] - [ 0.0014019700000000, 0.0039271600000000, 0.0023741700000000 ] - [ 0.0016789800000000, 0.0039041500000000, 0.0037084100000000 ] - [ -0.0013168300000000, 0.0040369100000000, 0.0023205600000000 ] - [ -0.0000748900000000, 0.0038725500000000, 0.0021558000000000 ] - [ -0.0013160800000000, 0.0038018300000000, 0.0025447300000000 ] - [ -0.0009418800000000, 0.0036752600000000, 0.0030157000000000 ] - [ 0.0018620600000000, -0.0036331500000000, 0.0025788500000000 ] - [ 0.0019095100000000, -0.0047271400000000, 0.0027679200000000 ] - [ 0.0019136800000000, -0.0037572600000000, 0.0022814100000000 ] - [ 0.0018567300000000, -0.0046738300000000, 0.0018157100000000 ] - [ -0.0016730000000000, 0.0036008200000000, -0.0112669900000000 ] - [ -0.0019461200000000, 0.0038676800000000, -0.0112714100000000 ] - [ -0.0022052100000000, 0.0033140600000000, -0.0106331100000000 ] - [ -0.0017011000000000, 0.0037548000000000, -0.0110345200000000 ] - [ 0.0016901200000000, -0.0036020000000000, -0.0112506500000000 ] - [ 0.0090257900000000, -0.0143858600000000, -0.0054192600000000 ] - [ 0.0016520500000000, -0.0035906700000000, -0.0111209000000000 ] - [ 0.0013166900000000, -0.0035693700000000, -0.0109257700000000 ] - [ -0.0008883000000000, -0.0025523300000000, -0.0104322800000000 ] - [ -0.0016475400000000, -0.0038180400000000, -0.0111679200000000 ] - [ -0.0008712000000000, -0.0031330700000000, -0.0121508800000000 ] - [ -0.0017349000000000, -0.0038969400000000, -0.0112650000000000 ] - [ 0.0020616100000000, 0.0035081100000000, -0.0113463800000000 ] - [ 0.0032483200000000, 0.0055068900000000, -0.0131232100000000 ] - [ 0.0018259900000000, 0.0036310600000000, -0.0111368600000000 ] - [ 0.0020022800000000, 0.0037916900000000, -0.0111844100000000 ] - [ -0.0020787700000000, -0.0002492300000000, -0.0008719000000000 ] - [ -0.0018236800000000, -0.0000546800000000, -0.0004820300000000 ] - [ -0.0021133300000000, -0.0000804800000000, -0.0007770600000000 ] - [ 0.0026719400000000, -0.0004573200000000, -0.0022599800000000 ] - [ 0.0075350800000000, -0.0022062100000000, 0.0019296900000000 ] - [ 0.0022521300000000, 0.0001288500000000, -0.0008104700000000 ] - [ 0.0036583100000000, -0.0005343500000000, -0.0005316900000000 ] - [ 0.0022774300000000, 0.0000302200000000, -0.0008006400000000 ] - [ -0.0024173400000000, -0.0004694900000000, -0.0011323400000000 ] - [ -0.0026789200000000, 0.0005103800000000, -0.0010886400000000 ] - [ -0.0022727200000000, -0.0002377700000000, -0.0008025400000000 ] - [ -0.0045330300000000, 0.0030549500000000, -0.0006470900000000 ] - [ 0.0016818500000000, -0.0000295500000000, -0.0006548900000000 ] - [ 0.0012837400000000, -0.0008618800000000, -0.0004652700000000 ] - [ 0.0015668500000000, 0.0002083400000000, -0.0009821100000000 ] - [ 0.0009792800000000, -0.0009844100000000, -0.0018278000000000 ] - [ 0.0031216500000000, -0.0011106600000000, -0.0003187300000000 ] - [ 0.0029662200000000, -0.0005764100000000, -0.0003103100000000 ] - [ 0.0026114600000000, 0.0001212700000000, -0.0006190200000000 ] - [ 0.0027115000000000, 0.0000708500000000, -0.0006314900000000 ] - [ -0.0024165100000000, -0.0002364400000000, -0.0005650300000000 ] - [ -0.0016832500000000, 0.0007752900000000, -0.0012875300000000 ] - [ -0.0024801100000000, -0.0001124600000000, -0.0006125300000000 ] - [ -0.0018509700000000, 0.0005279800000000, -0.0001501100000000 ] - [ 0.0009007000000000, -0.0010762500000000, -0.0004088900000000 ] - [ 0.0025174400000000, -0.0000942600000000, -0.0005752500000000 ] - [ 0.0023957300000000, -0.0000440400000000, -0.0007820700000000 ] - [ 0.0025557600000000, -0.0001106600000000, -0.0006002400000000 ] - [ -0.0027107900000000, -0.0000168100000000, -0.0005099300000000 ] - [ -0.0031069500000000, 0.0002982800000000, -0.0003026700000000 ] - [ -0.0027115900000000, 0.0000057400000000, -0.0007012000000000 ] - [ -0.0032111500000000, 0.0003892200000000, -0.0010580300000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0049654300000000, 0.0013577400000000, -0.0024400100000000 ] - [ -0.0333681400000000, 0.0379414300000000, -0.0016354500000000 ] - [ 0.0049724500000000, 0.0012680700000000, -0.0023909800000000 ] - [ 0.0041153100000000, 0.0012910600000000, -0.0019744400000000 ] - [ -0.0050731600000000, -0.0017616900000000, -0.0028940700000000 ] - [ -0.0052549300000000, -0.0012123600000000, -0.0023622800000000 ] - [ -0.0050169800000000, -0.0018531000000000, -0.0017518800000000 ] - [ -0.0052659700000000, -0.0011861400000000, -0.0024467300000000 ] - [ 0.0053126800000000, -0.0012214300000000, -0.0025131000000000 ] - [ 0.0081336800000000, -0.0014442200000000, -0.0046961100000000 ] - [ 0.0053032400000000, -0.0014754800000000, -0.0023717200000000 ] - [ 0.0053893400000000, -0.0014096000000000, -0.0022858700000000 ] - [ -0.0043666600000000, 0.0011519100000000, -0.0027213100000000 ] - [ -0.0049611900000000, 0.0003942000000000, -0.0024016500000000 ] - [ -0.0047618400000000, 0.0010306300000000, -0.0025450900000000 ] - [ -0.0051751200000000, 0.0004545600000000, -0.0024901000000000 ] - [ -0.0017437800000000, 0.0013756200000000, 0.0004458700000000 ] - [ -0.0027626100000000, 0.0020528300000000, 0.0006149500000000 ] - [ -0.0020307900000000, 0.0012935100000000, 0.0003810800000000 ] - [ -0.0018513100000000, 0.0014512300000000, 0.0003902500000000 ] - [ 0.0012825400000000, -0.0016519600000000, 0.0003890700000000 ] - [ 0.0009396700000000, -0.0014302100000000, 0.0005134600000000 ] - [ 0.0014915800000000, -0.0016580500000000, 0.0005394000000000 ] - [ 0.0009269000000000, -0.0014259000000000, 0.0005673800000000 ] - [ -0.0016482100000000, -0.0015595900000000, 0.0004587600000000 ] - [ 0.0010221800000000, -0.0027612800000000, 0.0002526600000000 ] - [ -0.0015332200000000, -0.0015274000000000, 0.0004379200000000 ] - [ -0.0012531400000000, -0.0014641900000000, 0.0003584200000000 ] - [ 0.0026732000000000, 0.0015351100000000, 0.0015273600000000 ] - [ 0.0017681300000000, 0.0013840300000000, 0.0004864400000000 ] - [ 0.0022732300000000, 0.0015337600000000, 0.0001999500000000 ] - [ 0.0017960900000000, 0.0013420600000000, 0.0003789700000000 ] - [ 0.0036971400000000, -0.0065669800000000, 0.0123929200000000 ] - [ 0.0037875200000000, -0.0059286600000000, 0.0122691400000000 ] - [ 0.0036243700000000, -0.0056408500000000, 0.0120310100000000 ] - [ 0.0040526700000000, -0.0061568800000000, 0.0120614800000000 ] - [ -0.0037512200000000, 0.0058893200000000, 0.0121486200000000 ] - [ -0.0037646200000000, 0.0066161900000000, 0.0116759900000000 ] - [ -0.0037704100000000, 0.0058668200000000, 0.0121763300000000 ] - [ -0.0090075100000000, 0.0143357700000000, 0.0171662200000000 ] - [ 0.0030398800000000, 0.0052052200000000, 0.0110202700000000 ] - [ 0.0036901600000000, 0.0062959100000000, 0.0121083400000000 ] - [ 0.0037930100000000, 0.0059610800000000, 0.0122484500000000 ] - [ 0.0037551900000000, 0.0060290400000000, 0.0121148700000000 ] - [ -0.0039028600000000, -0.0059652800000000, 0.0121568800000000 ] - [ -0.0038799900000000, -0.0058276100000000, 0.0121289700000000 ] - [ -0.0040786000000000, -0.0056207200000000, 0.0120603400000000 ] - [ -0.0078370100000000, -0.0115515500000000, 0.0099413100000000 ] - [ 0.0616780000000000, -0.0512011400000000, 0.0066516300000000 ] - [ -0.0013115900000000, -0.0039775200000000, 0.0024058200000000 ] - [ -0.0010590600000000, -0.0038381300000000, 0.0024825900000000 ] - [ -0.0014349000000000, -0.0039249000000000, 0.0023963100000000 ] - [ 0.0015773400000000, 0.0039336700000000, 0.0023153900000000 ] - [ 0.0012936100000000, 0.0037783200000000, 0.0043898000000000 ] - [ 0.0015771900000000, 0.0038574700000000, 0.0024049700000000 ] - [ 0.0012968200000000, 0.0038830500000000, 0.0010907400000000 ] - [ -0.0016607500000000, 0.0037478500000000, 0.0024576900000000 ] - [ -0.0028975900000000, 0.0039067500000000, 0.0026233700000000 ] - [ -0.0016616300000000, 0.0039821400000000, 0.0022368600000000 ] - [ -0.0020340500000000, 0.0041065000000000, 0.0017688200000000 ] - [ 0.0011243800000000, -0.0041461300000000, 0.0022053800000000 ] - [ 0.0010688900000000, -0.0030592200000000, 0.0020103100000000 ] - [ 0.0010731500000000, -0.0040242700000000, 0.0024942200000000 ] - [ 0.0011189400000000, -0.0031078600000000, 0.0029647400000000 ] - [ -0.0017998400000000, 0.0037326700000000, -0.0110752300000000 ] - [ -0.0015265900000000, 0.0034643500000000, -0.0110736100000000 ] - [ -0.0012646200000000, 0.0040270400000000, -0.0116988900000000 ] - [ -0.0017708700000000, 0.0035752100000000, -0.0113101200000000 ] - [ 0.0017798800000000, -0.0037274400000000, -0.0110945200000000 ] - [ -0.0056071100000000, 0.0072119100000000, -0.0170050300000000 ] - [ 0.0018179900000000, -0.0037378000000000, -0.0112221500000000 ] - [ 0.0021550600000000, -0.0037619400000000, -0.0114170100000000 ] - [ -0.0025691200000000, -0.0047594900000000, -0.0118999500000000 ] - [ -0.0018234300000000, -0.0035125800000000, -0.0111760900000000 ] - [ -0.0026019600000000, -0.0042194600000000, -0.0101892700000000 ] - [ -0.0017365700000000, -0.0034334200000000, -0.0110810200000000 ] - [ 0.0014188000000000, 0.0038145700000000, -0.0110048800000000 ] - [ 0.0002257300000000, 0.0018340300000000, -0.0092387300000000 ] - [ 0.0016462100000000, 0.0036997800000000, -0.0112074600000000 ] - [ 0.0014697300000000, 0.0035380300000000, -0.0111590900000000 ] - [ -0.0022391300000000, 0.0001424700000000, -0.0007671700000000 ] - [ -0.0024913500000000, -0.0000477400000000, -0.0011622200000000 ] - [ -0.0022045200000000, -0.0000207800000000, -0.0008606000000000 ] - [ -0.0066701700000000, 0.0005531600000000, 0.0006780600000000 ] - [ -0.0031895800000000, 0.0023020400000000, -0.0036709000000000 ] - [ 0.0020685700000000, -0.0000260200000000, -0.0008269200000000 ] - [ 0.0006717400000000, 0.0006417300000000, -0.0010963800000000 ] - [ 0.0020415900000000, 0.0000727500000000, -0.0008383700000000 ] - [ -0.0019053000000000, 0.0005649000000000, -0.0005115100000000 ] - [ -0.0016434400000000, -0.0004005600000000, -0.0005516800000000 ] - [ -0.0020508500000000, 0.0003342300000000, -0.0008348400000000 ] - [ 0.0002060900000000, -0.0029436000000000, -0.0009968900000000 ] - [ 0.0026297100000000, -0.0000786300000000, -0.0009802900000000 ] - [ 0.0030279300000000, 0.0007482300000000, -0.0011741200000000 ] - [ 0.0027448100000000, -0.0003123500000000, -0.0006596300000000 ] - [ 0.0033296400000000, 0.0008662500000000, 0.0001731000000000 ] - [ 0.0020773200000000, 0.0012484200000000, -0.0008769600000000 ] - [ 0.0022450000000000, 0.0007235700000000, -0.0008821400000000 ] - [ 0.0025947200000000, 0.0000266000000000, -0.0005760200000000 ] - [ 0.0024957800000000, 0.0000768300000000, -0.0005636500000000 ] - [ -0.0027873000000000, 0.0000853100000000, -0.0006291100000000 ] - [ -0.0035285700000000, -0.0009207500000000, 0.0000927000000000 ] - [ -0.0027249800000000, -0.0000359600000000, -0.0005828500000000 ] - [ -0.0033574100000000, -0.0006770300000000, -0.0010441700000000 ] - [ 0.0042995000000000, 0.0009338900000000, -0.0007850600000000 ] - [ 0.0026888500000000, -0.0000539100000000, -0.0006195300000000 ] - [ 0.0028087000000000, -0.0001011500000000, -0.0004159200000000 ] - [ 0.0026503700000000, -0.0000384000000000, -0.0005945900000000 ] - [ -0.0024978700000000, 0.0001640300000000, -0.0006827100000000 ] - [ -0.0021016200000000, -0.0001483700000000, -0.0008887800000000 ] - [ -0.0024969600000000, 0.0001421100000000, -0.0004963300000000 ] - [ -0.0019996700000000, -0.0002392800000000, -0.0001423900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0050043000000000, 0.0009082700000000, -0.0024502800000000 ] - [ -0.0362862800000000, 0.0872423100000000, 0.0029001900000000 ] - [ 0.0051556100000000, 0.0011020200000000, -0.0024633400000000 ] - [ 0.0052599100000000, 0.0014820400000000, -0.0031238100000000 ] - [ -0.0039229700000000, -0.0004065100000000, -0.0035196500000000 ] - [ -0.0049758900000000, -0.0015164200000000, -0.0021193500000000 ] - [ -0.0043628500000000, -0.0006880400000000, -0.0023433200000000 ] - [ -0.0048680500000000, -0.0015867800000000, -0.0026878000000000 ] - [ 0.0055320500000000, -0.0012897400000000, -0.0024828200000000 ] - [ 0.0045176100000000, -0.0015645700000000, -0.0018528600000000 ] - [ 0.0050045600000000, -0.0009773600000000, -0.0024834100000000 ] - [ 0.0049448200000000, -0.0012496200000000, -0.0024599900000000 ] - [ -0.0062638600000000, 0.0020797500000000, -0.0029978000000000 ] - [ -0.0051479000000000, 0.0011969600000000, -0.0020527200000000 ] - [ -0.0056510400000000, 0.0021866800000000, -0.0017371400000000 ] - [ -0.0052409100000000, 0.0011216400000000, -0.0028433800000000 ] - [ -0.0016479300000000, 0.0016332700000000, 0.0004736300000000 ] - [ -0.0015380200000000, 0.0016515700000000, 0.0004016300000000 ] - [ -0.0012256400000000, 0.0016936400000000, 0.0005252900000000 ] - [ -0.0016246900000000, 0.0013552600000000, 0.0004656900000000 ] - [ 0.0021245100000000, -0.0016465300000000, 0.0004322200000000 ] - [ 0.0016515500000000, -0.0011883800000000, 0.0003546400000000 ] - [ 0.0018486000000000, -0.0016727300000000, 0.0004281800000000 ] - [ 0.0015521600000000, -0.0011322900000000, 0.0005402100000000 ] - [ -0.0016786700000000, -0.0011336300000000, 0.0004091500000000 ] - [ 0.0004429100000000, 0.0139091100000000, 0.0027222900000000 ] - [ -0.0017491200000000, -0.0012218000000000, 0.0004530500000000 ] - [ -0.0016156900000000, -0.0018054600000000, 0.0004886700000000 ] - [ 0.0014753000000000, 0.0017086600000000, 0.0024166100000000 ] - [ 0.0015847800000000, 0.0016862400000000, 0.0003454900000000 ] - [ 0.0016393200000000, 0.0011626100000000, 0.0000807000000000 ] - [ 0.0015461200000000, 0.0017449100000000, 0.0005371800000000 ] - [ 0.0027201400000000, -0.0063797100000000, 0.0122225400000000 ] - [ 0.0039595800000000, -0.0053267100000000, 0.0118967600000000 ] - [ 0.0038509700000000, -0.0064081300000000, 0.0122670700000000 ] - [ 0.0037574000000000, -0.0055904300000000, 0.0123991000000000 ] - [ -0.0038766500000000, 0.0061904700000000, 0.0121962500000000 ] - [ -0.0034667100000000, 0.0044247600000000, 0.0133535500000000 ] - [ -0.0038345200000000, 0.0062470600000000, 0.0121008000000000 ] - [ -0.0088091800000000, 0.0081865900000000, 0.0147516200000000 ] - [ 0.0049540000000000, 0.0057299100000000, 0.0143734700000000 ] - [ 0.0037652400000000, 0.0061684700000000, 0.0118145600000000 ] - [ 0.0038714000000000, 0.0058145500000000, 0.0119762500000000 ] - [ 0.0037543200000000, 0.0061234900000000, 0.0124189200000000 ] - [ -0.0037653800000000, -0.0057955700000000, 0.0122357200000000 ] - [ -0.0038054000000000, -0.0060367700000000, 0.0121879100000000 ] - [ -0.0044141100000000, -0.0049275600000000, 0.0117523300000000 ] - [ -0.0029710400000000, -0.0046259800000000, 0.0127483800000000 ] - [ 0.0462958000000000, -0.1274464000000000, -0.0043776000000000 ] - [ -0.0014050400000000, -0.0034732100000000, 0.0025023400000000 ] - [ -0.0015438700000000, -0.0041848800000000, 0.0024785800000000 ] - [ -0.0014566800000000, -0.0036693100000000, 0.0024827300000000 ] - [ 0.0015246800000000, 0.0041802100000000, 0.0022926400000000 ] - [ 0.0014950300000000, 0.0034893300000000, 0.0019349500000000 ] - [ 0.0014483700000000, 0.0041799700000000, 0.0023062100000000 ] - [ 0.0016040000000000, 0.0034889000000000, 0.0027178400000000 ] - [ -0.0016331100000000, 0.0038757600000000, 0.0024351700000000 ] - [ -0.0014717400000000, 0.0040769600000000, 0.0021306900000000 ] - [ -0.0013985000000000, 0.0037492500000000, 0.0025597200000000 ] - [ -0.0012734700000000, 0.0037340900000000, 0.0025776200000000 ] - [ 0.0022698500000000, -0.0033582200000000, 0.0031525400000000 ] - [ 0.0013558300000000, -0.0035552700000000, 0.0019718600000000 ] - [ 0.0023175200000000, -0.0035590300000000, 0.0020421300000000 ] - [ 0.0012307200000000, -0.0033514100000000, 0.0027323700000000 ] - [ -0.0018503000000000, 0.0033168900000000, -0.0110205800000000 ] - [ -0.0017993200000000, 0.0039251200000000, -0.0113535600000000 ] - [ -0.0017833700000000, 0.0022754000000000, -0.0101947100000000 ] - [ -0.0015813200000000, 0.0044171400000000, -0.0108089900000000 ] - [ 0.0017250100000000, -0.0033034200000000, -0.0111515200000000 ] - [ -0.0050879600000000, -0.0006643400000000, -0.0141134900000000 ] - [ 0.0016201900000000, -0.0033473400000000, -0.0110652500000000 ] - [ 0.0019251300000000, -0.0042106400000000, -0.0108071700000000 ] - [ -0.0005837500000000, -0.0021968500000000, -0.0099594600000000 ] - [ -0.0018223000000000, -0.0035676100000000, -0.0113691100000000 ] - [ -0.0009099100000000, -0.0042765500000000, -0.0123806100000000 ] - [ -0.0018576200000000, -0.0035233600000000, -0.0108098100000000 ] - [ 0.0012609900000000, 0.0043338100000000, -0.0109440000000000 ] - [ 0.0021336100000000, 0.0040935400000000, -0.0117486700000000 ] - [ 0.0016594500000000, 0.0037476800000000, -0.0110577300000000 ] - [ 0.0017589000000000, 0.0035669500000000, -0.0110404900000000 ] - [ -0.0021811400000000, -0.0005501600000000, -0.0007693200000000 ] - [ -0.0020852500000000, 0.0004502800000000, -0.0009473600000000 ] - [ -0.0021832600000000, -0.0009626800000000, -0.0007373000000000 ] - [ 0.0016201700000000, 0.0109842500000000, 0.0002684500000000 ] - [ -0.0012968700000000, 0.0035636200000000, -0.0083766700000000 ] - [ 0.0021539600000000, -0.0005700100000000, -0.0008076300000000 ] - [ 0.0017705300000000, 0.0016258800000000, 0.0004225900000000 ] - [ 0.0021747300000000, -0.0005587800000000, -0.0009577600000000 ] - [ -0.0023996700000000, -0.0008132600000000, -0.0014356400000000 ] - [ -0.0025236800000000, 0.0007478600000000, -0.0007033500000000 ] - [ -0.0022789900000000, -0.0006357000000000, -0.0007819500000000 ] - [ -0.0010726100000000, -0.0018522300000000, -0.0009667100000000 ] - [ 0.0019524300000000, -0.0001711000000000, -0.0010035300000000 ] - [ 0.0022100900000000, -0.0004671000000000, -0.0005410900000000 ] - [ 0.0018096800000000, 0.0004255200000000, -0.0008856200000000 ] - [ 0.0023303200000000, -0.0005028900000000, -0.0013217500000000 ] - [ 0.0025039900000000, -0.0007611500000000, -0.0002760100000000 ] - [ 0.0019315100000000, -0.0010003300000000, -0.0006403600000000 ] - [ 0.0027425100000000, 0.0000835200000000, -0.0009178600000000 ] - [ 0.0025839900000000, 0.0000614500000000, -0.0006030500000000 ] - [ -0.0025224100000000, -0.0006481300000000, -0.0006488000000000 ] - [ -0.0026257000000000, -0.0003146300000000, 0.0008917700000000 ] - [ -0.0025463200000000, -0.0003424800000000, -0.0005044000000000 ] - [ -0.0025381900000000, -0.0002392700000000, -0.0020149100000000 ] - [ 0.0017486200000000, 0.0012377300000000, -0.0004387000000000 ] - [ 0.0026034300000000, -0.0004514600000000, -0.0005680600000000 ] - [ 0.0024596400000000, 0.0003153700000000, -0.0008507400000000 ] - [ 0.0026214700000000, -0.0003419200000000, -0.0005932500000000 ] - [ -0.0026455900000000, -0.0003898600000000, -0.0006374100000000 ] - [ -0.0024671200000000, 0.0006517900000000, -0.0003599600000000 ] - [ -0.0026127200000000, -0.0003935800000000, -0.0005437400000000 ] - [ -0.0025789600000000, 0.0004767800000000, -0.0009168800000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0051451100000000, 0.0016663200000000, -0.0024015300000000 ] - [ 0.0436404000000000, -0.0807622000000000, -0.0073035000000000 ] - [ 0.0049910400000000, 0.0014714800000000, -0.0023878700000000 ] - [ 0.0048896500000000, 0.0010909700000000, -0.0017387500000000 ] - [ -0.0062191900000000, -0.0021890200000000, -0.0013347400000000 ] - [ -0.0051703100000000, -0.0010559600000000, -0.0027297600000000 ] - [ -0.0057844000000000, -0.0018908700000000, -0.0025046100000000 ] - [ -0.0052775400000000, -0.0009856900000000, -0.0021667700000000 ] - [ 0.0046071700000000, -0.0012798400000000, -0.0023677200000000 ] - [ 0.0056457100000000, -0.0010184300000000, -0.0030122600000000 ] - [ 0.0051371700000000, -0.0015943800000000, -0.0023678100000000 ] - [ 0.0052018800000000, -0.0013265300000000, -0.0023904300000000 ] - [ -0.0038952200000000, 0.0004811200000000, -0.0018258800000000 ] - [ -0.0049951600000000, 0.0013727600000000, -0.0028002500000000 ] - [ -0.0044995800000000, 0.0003777900000000, -0.0031191400000000 ] - [ -0.0049044200000000, 0.0014464800000000, -0.0020073000000000 ] - [ -0.0016358300000000, 0.0012616300000000, 0.0004048400000000 ] - [ -0.0017601000000000, 0.0012472400000000, 0.0004777000000000 ] - [ -0.0020538500000000, 0.0012027500000000, 0.0003523900000000 ] - [ -0.0016616500000000, 0.0015389400000000, 0.0004121000000000 ] - [ 0.0011627400000000, -0.0012466600000000, 0.0004436700000000 ] - [ 0.0016291300000000, -0.0017074600000000, 0.0005248200000000 ] - [ 0.0014347900000000, -0.0012210800000000, 0.0004523200000000 ] - [ 0.0017265900000000, -0.0017630900000000, 0.0003381500000000 ] - [ -0.0016067900000000, -0.0017601100000000, 0.0004696200000000 ] - [ -0.0036780700000000, -0.0164142000000000, -0.0017951200000000 ] - [ -0.0015358000000000, -0.0016723800000000, 0.0004259600000000 ] - [ -0.0016696000000000, -0.0010909800000000, 0.0003923900000000 ] - [ 0.0018184600000000, 0.0011785800000000, -0.0015822700000000 ] - [ 0.0017007100000000, 0.0012078100000000, 0.0005330300000000 ] - [ 0.0016489100000000, 0.0017315100000000, 0.0008023200000000 ] - [ 0.0017396200000000, 0.0011497800000000, 0.0003407800000000 ] - [ 0.0049216900000000, -0.0054843900000000, 0.0121505600000000 ] - [ 0.0036822000000000, -0.0065288600000000, 0.0124733700000000 ] - [ 0.0037870000000000, -0.0054435900000000, 0.0121100500000000 ] - [ 0.0038826800000000, -0.0062688600000000, 0.0119757100000000 ] - [ -0.0037634800000000, 0.0056669500000000, 0.0121770600000000 ] - [ -0.0041676600000000, 0.0074132000000000, 0.0110385300000000 ] - [ -0.0038065600000000, 0.0056083200000000, 0.0122738400000000 ] - [ 0.0010777100000000, 0.0037174400000000, 0.0096673300000000 ] - [ 0.0026708800000000, 0.0061291000000000, 0.0099668400000000 ] - [ 0.0038761700000000, 0.0056858300000000, 0.0125588700000000 ] - [ 0.0037718200000000, 0.0060473400000000, 0.0124004200000000 ] - [ 0.0038823200000000, 0.0057330600000000, 0.0119569600000000 ] - [ -0.0038740100000000, -0.0060605700000000, 0.0121371700000000 ] - [ -0.0038346600000000, -0.0058192800000000, 0.0121854000000000 ] - [ -0.0032153500000000, -0.0069418000000000, 0.0126309700000000 ] - [ -0.0046880300000000, -0.0072607300000000, 0.0116138900000000 ] - [ -0.0464970800000000, 0.1153129900000000, 0.0085891900000000 ] - [ -0.0015753100000000, -0.0043133100000000, 0.0022754300000000 ] - [ -0.0014332900000000, -0.0036006400000000, 0.0023025000000000 ] - [ -0.0015224800000000, -0.0041154600000000, 0.0022967800000000 ] - [ 0.0014543500000000, 0.0036051000000000, 0.0024862400000000 ] - [ 0.0014734000000000, 0.0042951300000000, 0.0028663100000000 ] - [ 0.0015302100000000, 0.0036048700000000, 0.0024739800000000 ] - [ 0.0013752800000000, 0.0042946700000000, 0.0020476000000000 ] - [ -0.0013434200000000, 0.0039101100000000, 0.0023434800000000 ] - [ -0.0015050500000000, 0.0037048600000000, 0.0026543100000000 ] - [ -0.0015781300000000, 0.0040360400000000, 0.0022195500000000 ] - [ -0.0017038500000000, 0.0040509100000000, 0.0022005700000000 ] - [ 0.0007034300000000, -0.0044326300000000, 0.0016115500000000 ] - [ 0.0016223800000000, -0.0042286800000000, 0.0028052800000000 ] - [ 0.0006491000000000, -0.0042323300000000, 0.0027419400000000 ] - [ 0.0017431000000000, -0.0044256300000000, 0.0020501800000000 ] - [ -0.0016217600000000, 0.0040192500000000, -0.0113270200000000 ] - [ -0.0016699800000000, 0.0034038700000000, -0.0109925300000000 ] - [ -0.0016812900000000, 0.0050549600000000, -0.0121580700000000 ] - [ -0.0018859500000000, 0.0029159900000000, -0.0115322600000000 ] - [ 0.0017441000000000, -0.0040281700000000, -0.0111956100000000 ] - [ 0.0084556700000000, -0.0066289600000000, -0.0082778800000000 ] - [ 0.0018486900000000, -0.0039813300000000, -0.0112788800000000 ] - [ 0.0015466800000000, -0.0031233500000000, -0.0115337400000000 ] - [ -0.0028632300000000, -0.0051035400000000, -0.0123780200000000 ] - [ -0.0016501600000000, -0.0037628500000000, -0.0109774000000000 ] - [ -0.0025619800000000, -0.0030458000000000, -0.0099527900000000 ] - [ -0.0016134000000000, -0.0038086300000000, -0.0115344500000000 ] - [ 0.0022156200000000, 0.0029892300000000, -0.0114091700000000 ] - [ 0.0013287400000000, 0.0032283800000000, -0.0105862900000000 ] - [ 0.0018118100000000, 0.0035830400000000, -0.0112876600000000 ] - [ 0.0017083900000000, 0.0037612800000000, -0.0113027900000000 ] - [ -0.0021396500000000, 0.0004484700000000, -0.0008685300000000 ] - [ -0.0022303800000000, -0.0005531400000000, -0.0007003900000000 ] - [ -0.0021349300000000, 0.0008638800000000, -0.0009018900000000 ] - [ -0.0057578200000000, -0.0109319300000000, -0.0018338100000000 ] - [ 0.0056100900000000, -0.0035408900000000, 0.0067650600000000 ] - [ 0.0021667700000000, 0.0006747700000000, -0.0008297600000000 ] - [ 0.0025395000000000, -0.0015251500000000, -0.0020655100000000 ] - [ 0.0021460700000000, 0.0006630000000000, -0.0006812700000000 ] - [ -0.0019253700000000, 0.0009087800000000, -0.0002032300000000 ] - [ -0.0017976000000000, -0.0006377700000000, -0.0009373200000000 ] - [ -0.0020394400000000, 0.0007420400000000, -0.0008570900000000 ] - [ -0.0032397200000000, 0.0019387700000000, -0.0006679300000000 ] - [ 0.0023642300000000, 0.0000639900000000, -0.0006341600000000 ] - [ 0.0021088800000000, 0.0003704000000000, -0.0011012500000000 ] - [ 0.0025127600000000, -0.0005319500000000, -0.0007559100000000 ] - [ 0.0019941000000000, 0.0004061800000000, -0.0003147700000000 ] - [ 0.0027107600000000, 0.0009173100000000, -0.0009259000000000 ] - [ 0.0032559000000000, 0.0011338600000000, -0.0005562500000000 ] - [ 0.0024638000000000, 0.0000633000000000, -0.0002737100000000 ] - [ 0.0026217900000000, 0.0000881200000000, -0.0005919700000000 ] - [ -0.0026830400000000, 0.0005009800000000, -0.0005426100000000 ] - [ -0.0025807300000000, 0.0001683500000000, -0.0020767700000000 ] - [ -0.0026600600000000, 0.0001965500000000, -0.0006925800000000 ] - [ -0.0026682800000000, 0.0000917400000000, 0.0008069400000000 ] - [ 0.0034650600000000, -0.0013820300000000, -0.0007538700000000 ] - [ 0.0026043200000000, 0.0003056900000000, -0.0006266800000000 ] - [ 0.0027446400000000, -0.0004626300000000, -0.0003470800000000 ] - [ 0.0025857300000000, 0.0001947800000000, -0.0006017800000000 ] - [ -0.0025624800000000, 0.0005398800000000, -0.0005548000000000 ] - [ -0.0027355400000000, -0.0005060400000000, -0.0008350300000000 ] - [ -0.0025946600000000, 0.0005439900000000, -0.0006547400000000 ] - [ -0.0026235800000000, -0.0003320700000000, -0.0002770600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0050880400000000, 0.0011812700000000, -0.0023738500000000 ] - [ 0.0059218900000000, 0.0031380700000000, 0.0152861400000000 ] - [ 0.0051814000000000, 0.0012249200000000, -0.0024667600000000 ] - [ 0.0061184100000000, 0.0009207400000000, -0.0043307700000000 ] - [ -0.0043017000000000, -0.0023132000000000, -0.0020899800000000 ] - [ -0.0049907500000000, -0.0013434700000000, -0.0023294600000000 ] - [ -0.0062657200000000, 0.0003718100000000, -0.0027217000000000 ] - [ -0.0049386700000000, -0.0013828600000000, -0.0025337400000000 ] - [ 0.0053008300000000, -0.0012283000000000, -0.0023242300000000 ] - [ 0.0045241900000000, -0.0011087800000000, -0.0022806200000000 ] - [ 0.0047247500000000, -0.0008999800000000, -0.0025047900000000 ] - [ 0.0048233900000000, -0.0013655300000000, -0.0025443000000000 ] - [ -0.0063881000000000, 0.0011654500000000, -0.0009035600000000 ] - [ -0.0049441300000000, 0.0016746700000000, -0.0021288200000000 ] - [ -0.0049907800000000, 0.0010280900000000, -0.0027728700000000 ] - [ -0.0055143700000000, 0.0009698200000000, -0.0026588100000000 ] - [ -0.0016993800000000, 0.0014614600000000, 0.0004085100000000 ] - [ -0.0014150400000000, 0.0014117100000000, 0.0004863100000000 ] - [ -0.0008716500000000, 0.0017205000000000, 0.0005184600000000 ] - [ -0.0015651800000000, 0.0014442700000000, 0.0004761400000000 ] - [ 0.0022125000000000, -0.0014509400000000, 0.0002341400000000 ] - [ 0.0018815900000000, -0.0014463900000000, 0.0003600800000000 ] - [ 0.0015789900000000, -0.0015353800000000, 0.0005329300000000 ] - [ 0.0016664200000000, -0.0011464300000000, 0.0004893300000000 ] - [ -0.0016756200000000, -0.0013592500000000, 0.0003812800000000 ] - [ -0.0011630400000000, 0.0009250000000000, -0.0030163400000000 ] - [ -0.0017363500000000, -0.0013687300000000, 0.0004871100000000 ] - [ -0.0017934700000000, -0.0016087500000000, 0.0008922000000000 ] - [ 0.0012967300000000, 0.0016566400000000, 0.0001166000000000 ] - [ 0.0015839200000000, 0.0015250400000000, 0.0004091300000000 ] - [ 0.0017864100000000, 0.0009744600000000, 0.0008386600000000 ] - [ 0.0015691700000000, 0.0015860800000000, 0.0005040100000000 ] - [ 0.0034646500000000, -0.0064522800000000, 0.0117439700000000 ] - [ 0.0038587200000000, -0.0057940200000000, 0.0120205600000000 ] - [ 0.0041705600000000, -0.0062927900000000, 0.0126363600000000 ] - [ 0.0037148700000000, -0.0057252700000000, 0.0123740600000000 ] - [ -0.0038943600000000, 0.0060560400000000, 0.0122130900000000 ] - [ -0.0032475800000000, 0.0033001900000000, 0.0147675400000000 ] - [ -0.0038545300000000, 0.0060245800000000, 0.0121014200000000 ] - [ -0.0123363400000000, 0.0141144900000000, 0.0139629100000000 ] - [ 0.0042938600000000, 0.0063139200000000, 0.0124001800000000 ] - [ 0.0040090300000000, 0.0059502500000000, 0.0119007400000000 ] - [ 0.0035839900000000, 0.0055249000000000, 0.0126195400000000 ] - [ 0.0037637100000000, 0.0059461500000000, 0.0124407700000000 ] - [ -0.0037289600000000, -0.0059125100000000, 0.0122105900000000 ] - [ -0.0037561300000000, -0.0059360000000000, 0.0122708300000000 ] - [ -0.0039813500000000, -0.0056971300000000, 0.0119859600000000 ] - [ -0.0029392200000000, -0.0048041800000000, 0.0126108600000000 ] - [ -0.0057486900000000, -0.0101843900000000, -0.0324354100000000 ] - [ -0.0015071200000000, -0.0037802000000000, 0.0023763300000000 ] - [ -0.0015824700000000, -0.0038027400000000, 0.0029842700000000 ] - [ -0.0014966700000000, -0.0037992000000000, 0.0024590000000000 ] - [ 0.0015055100000000, 0.0039742900000000, 0.0023653000000000 ] - [ 0.0001889400000000, 0.0035627600000000, 0.0048250000000000 ] - [ 0.0014160100000000, 0.0039870800000000, 0.0023655100000000 ] - [ 0.0035133700000000, 0.0043664500000000, 0.0048722500000000 ] - [ -0.0015573900000000, 0.0038470500000000, 0.0023308200000000 ] - [ -0.0017252100000000, 0.0041517800000000, 0.0021772200000000 ] - [ -0.0013367800000000, 0.0037222000000000, 0.0025009700000000 ] - [ -0.0008687800000000, 0.0037042900000000, 0.0027757700000000 ] - [ 0.0020614100000000, -0.0035508300000000, 0.0024435900000000 ] - [ 0.0015965200000000, -0.0042424200000000, 0.0024440000000000 ] - [ 0.0011105900000000, -0.0043078500000000, 0.0024418900000000 ] - [ 0.0013048200000000, -0.0031246800000000, 0.0024417500000000 ] - [ -0.0020127900000000, 0.0039446000000000, -0.0111820000000000 ] - [ -0.0018272900000000, 0.0038193500000000, -0.0112824500000000 ] - [ -0.0014991500000000, 0.0034396200000000, -0.0111263000000000 ] - [ -0.0017135100000000, 0.0039103400000000, -0.0110512900000000 ] - [ 0.0017834200000000, -0.0035618600000000, -0.0112744000000000 ] - [ 0.0075515700000000, -0.0089052800000000, -0.0107151600000000 ] - [ 0.0015354700000000, -0.0034175100000000, -0.0109812300000000 ] - [ 0.0017514200000000, -0.0034192600000000, -0.0102359100000000 ] - [ 0.0007680600000000, -0.0002554500000000, -0.0093675100000000 ] - [ -0.0017907600000000, -0.0037523900000000, -0.0112997500000000 ] - [ -0.0023695400000000, -0.0038510100000000, -0.0101841000000000 ] - [ -0.0018046700000000, -0.0035045700000000, -0.0111062500000000 ] - [ 0.0016159100000000, 0.0038844700000000, -0.0112560400000000 ] - [ 0.0023214900000000, 0.0045966700000000, -0.0118654900000000 ] - [ 0.0017764100000000, 0.0036203000000000, -0.0109715000000000 ] - [ 0.0016910700000000, 0.0034412400000000, -0.0107525700000000 ] - [ -0.0021688000000000, -0.0002643400000000, -0.0008390100000000 ] - [ -0.0017326200000000, 0.0001536500000000, -0.0021690200000000 ] - [ -0.0021679000000000, -0.0003304400000000, -0.0007521900000000 ] - [ -0.0047754500000000, -0.0011304100000000, 0.0009314100000000 ] - [ 0.0058656300000000, -0.0026506100000000, 0.0067441100000000 ] - [ 0.0021491000000000, -0.0001419300000000, -0.0007478800000000 ] - [ 0.0027038000000000, 0.0010723600000000, -0.0045453800000000 ] - [ 0.0022370500000000, -0.0001983100000000, -0.0008937000000000 ] - [ -0.0028427400000000, -0.0011435000000000, -0.0016125200000000 ] - [ -0.0028238800000000, 0.0010637200000000, -0.0012390400000000 ] - [ -0.0021447400000000, 0.0000246800000000, -0.0003037600000000 ] - [ -0.0015098700000000, -0.0015048300000000, 0.0017294000000000 ] - [ 0.0017461900000000, -0.0000748000000000, -0.0006683000000000 ] - [ 0.0018347700000000, -0.0003645900000000, -0.0003792300000000 ] - [ 0.0021522100000000, 0.0002779400000000, -0.0009958900000000 ] - [ 0.0023240500000000, -0.0004731000000000, -0.0014049200000000 ] - [ 0.0029118800000000, 0.0000724100000000, -0.0009782500000000 ] - [ 0.0025793200000000, -0.0003948000000000, -0.0006073300000000 ] - [ 0.0026313100000000, 0.0001108400000000, -0.0008254000000000 ] - [ 0.0026106300000000, 0.0001149300000000, -0.0006401100000000 ] - [ -0.0024440900000000, -0.0004386300000000, -0.0004308700000000 ] - [ -0.0023211700000000, 0.0005132500000000, -0.0002645400000000 ] - [ -0.0025971500000000, 0.0000866600000000, -0.0006574100000000 ] - [ -0.0027654500000000, -0.0006801200000000, -0.0013528000000000 ] - [ 0.0029351600000000, 0.0003797400000000, 0.0004070300000000 ] - [ 0.0025594700000000, -0.0002364600000000, -0.0005596100000000 ] - [ 0.0023185100000000, 0.0000716400000000, -0.0012151100000000 ] - [ 0.0026097400000000, -0.0001682700000000, -0.0006277400000000 ] - [ -0.0026650000000000, -0.0001161300000000, -0.0005447100000000 ] - [ -0.0027311300000000, 0.0003343500000000, -0.0003741200000000 ] - [ -0.0025886500000000, -0.0000340400000000, -0.0006610100000000 ] - [ -0.0026669700000000, 0.0001179200000000, -0.0009382000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0050592400000000, 0.0013948600000000, -0.0024775100000000 ] - [ 0.0044046000000000, -0.0008619300000000, -0.0202216800000000 ] - [ 0.0049617200000000, 0.0013482000000000, -0.0023849300000000 ] - [ 0.0040211900000000, 0.0016525900000000, -0.0005124200000000 ] - [ -0.0058194100000000, -0.0002324800000000, -0.0027591400000000 ] - [ -0.0051549800000000, -0.0012263400000000, -0.0025243300000000 ] - [ -0.0038810300000000, -0.0029234400000000, -0.0021222700000000 ] - [ -0.0052087600000000, -0.0011860100000000, -0.0023160900000000 ] - [ 0.0048337600000000, -0.0013465700000000, -0.0025189100000000 ] - [ 0.0056301900000000, -0.0014623300000000, -0.0025795600000000 ] - [ 0.0054242000000000, -0.0016776000000000, -0.0023468200000000 ] - [ 0.0053229800000000, -0.0012058300000000, -0.0023087400000000 ] - [ -0.0037451500000000, 0.0014036300000000, -0.0039570500000000 ] - [ -0.0052008200000000, 0.0008969900000000, -0.0027261500000000 ] - [ -0.0051526400000000, 0.0015409400000000, -0.0020730800000000 ] - [ -0.0046281400000000, 0.0016048400000000, -0.0021889300000000 ] - [ -0.0015836800000000, 0.0014352300000000, 0.0004683900000000 ] - [ -0.0018720600000000, 0.0014863600000000, 0.0003927200000000 ] - [ -0.0024244200000000, 0.0011741000000000, 0.0003597200000000 ] - [ -0.0017205600000000, 0.0014530300000000, 0.0004020500000000 ] - [ 0.0010677700000000, -0.0014444700000000, 0.0006473700000000 ] - [ 0.0014035400000000, -0.0014538600000000, 0.0005193800000000 ] - [ 0.0017070400000000, -0.0013603400000000, 0.0003436800000000 ] - [ 0.0016196900000000, -0.0017545000000000, 0.0003886200000000 ] - [ -0.0016112800000000, -0.0015404700000000, 0.0004979900000000 ] - [ -0.0021386900000000, -0.0038929100000000, 0.0038680200000000 ] - [ -0.0015478700000000, -0.0015293600000000, 0.0003920000000000 ] - [ -0.0014903900000000, -0.0012854100000000, -0.0000137500000000 ] - [ 0.0019662600000000, 0.0012482900000000, 0.0007884000000000 ] - [ 0.0017022500000000, 0.0013704900000000, 0.0004704200000000 ] - [ 0.0014963300000000, 0.0019243900000000, 0.0000434400000000 ] - [ 0.0017180400000000, 0.0013086400000000, 0.0003735300000000 ] - [ 0.0041691500000000, -0.0054017000000000, 0.0126245700000000 ] - [ 0.0037773700000000, -0.0060684800000000, 0.0123540100000000 ] - [ 0.0034686100000000, -0.0055699300000000, 0.0117356600000000 ] - [ 0.0039234300000000, -0.0061355800000000, 0.0119961100000000 ] - [ -0.0037412300000000, 0.0057990900000000, 0.0121598900000000 ] - [ -0.0043963700000000, 0.0085802800000000, 0.0095868400000000 ] - [ -0.0037835100000000, 0.0058298600000000, 0.0122721700000000 ] - [ 0.0046479600000000, -0.0022436900000000, 0.0104030300000000 ] - [ 0.0033353300000000, 0.0055362500000000, 0.0119687600000000 ] - [ 0.0036281900000000, 0.0059045100000000, 0.0124735200000000 ] - [ 0.0040492600000000, 0.0063277900000000, 0.0117549700000000 ] - [ 0.0038739500000000, 0.0059093600000000, 0.0119290300000000 ] - [ -0.0039096900000000, -0.0059450900000000, 0.0121632300000000 ] - [ -0.0038815300000000, -0.0059206800000000, 0.0121024200000000 ] - [ -0.0036416800000000, -0.0061783300000000, 0.0123939800000000 ] - [ -0.0047127400000000, -0.0070736400000000, 0.0117558800000000 ] - [ 0.0029204000000000, 0.0027732500000000, 0.0379513800000000 ] - [ -0.0014740000000000, -0.0040068600000000, 0.0024011800000000 ] - [ -0.0013951200000000, -0.0039790000000000, 0.0017893700000000 ] - [ -0.0014834900000000, -0.0039852600000000, 0.0023194800000000 ] - [ 0.0014747100000000, 0.0038068600000000, 0.0024149300000000 ] - [ 0.0028065400000000, 0.0042333300000000, -0.0000853600000000 ] - [ 0.0015647900000000, 0.0037934300000000, 0.0024148900000000 ] - [ -0.0004954600000000, 0.0034348000000000, -0.0000381300000000 ] - [ -0.0014201300000000, 0.0039388000000000, 0.0024468100000000 ] - [ -0.0012574500000000, 0.0036281000000000, 0.0026056800000000 ] - [ -0.0016445500000000, 0.0040626300000000, 0.0022769900000000 ] - [ -0.0021155200000000, 0.0040812900000000, 0.0020008900000000 ] - [ 0.0009125300000000, -0.0042331700000000, 0.0023350900000000 ] - [ 0.0013839800000000, -0.0035426700000000, 0.0023390500000000 ] - [ 0.0018683200000000, -0.0034743400000000, 0.0023369500000000 ] - [ 0.0016784400000000, -0.0046657100000000, 0.0023330700000000 ] - [ -0.0014657700000000, 0.0033800000000000, -0.0111594000000000 ] - [ -0.0016446400000000, 0.0035086200000000, -0.0110592700000000 ] - [ -0.0019724700000000, 0.0039087200000000, -0.0112203800000000 ] - [ -0.0017603000000000, 0.0034136200000000, -0.0112951400000000 ] - [ 0.0016889000000000, -0.0037704000000000, -0.0110700800000000 ] - [ -0.0041094900000000, 0.0015806900000000, -0.0116174000000000 ] - [ 0.0019398700000000, -0.0039166200000000, -0.0113639600000000 ] - [ 0.0017165000000000, -0.0039033500000000, -0.0121107600000000 ] - [ -0.0042655300000000, -0.0071145700000000, -0.0129985000000000 ] - [ -0.0016810800000000, -0.0035785400000000, -0.0110409000000000 ] - [ -0.0011112500000000, -0.0034873100000000, -0.0121587500000000 ] - [ -0.0016678400000000, -0.0038280200000000, -0.0112402900000000 ] - [ 0.0018618900000000, 0.0034403000000000, -0.0110932900000000 ] - [ 0.0011450100000000, 0.0027264100000000, -0.0104735000000000 ] - [ 0.0016948800000000, 0.0037114600000000, -0.0113729400000000 ] - [ 0.0017817300000000, 0.0038900200000000, -0.0115920000000000 ] - [ -0.0021483700000000, 0.0001627000000000, -0.0008001600000000 ] - [ -0.0025913600000000, -0.0002612400000000, 0.0005311100000000 ] - [ -0.0021479800000000, 0.0002352600000000, -0.0008858100000000 ] - [ 0.0004928500000000, 0.0010031900000000, -0.0025640100000000 ] - [ -0.0017787000000000, 0.0027150000000000, -0.0090108500000000 ] - [ 0.0021690100000000, 0.0002521000000000, -0.0008905900000000 ] - [ 0.0016134600000000, -0.0009676900000000, 0.0028974500000000 ] - [ 0.0020807200000000, 0.0003089300000000, -0.0007436900000000 ] - [ -0.0014639100000000, 0.0012658800000000, -0.0000210300000000 ] - [ -0.0014850100000000, -0.0009699900000000, -0.0004011800000000 ] - [ -0.0021753000000000, 0.0000822800000000, -0.0013368500000000 ] - [ -0.0028178900000000, 0.0016202600000000, -0.0033706700000000 ] - [ 0.0025775700000000, -0.0000348300000000, -0.0009683600000000 ] - [ 0.0024837200000000, 0.0002636300000000, -0.0012633100000000 ] - [ 0.0021668900000000, -0.0003883800000000, -0.0006420600000000 ] - [ 0.0019915100000000, 0.0003726400000000, -0.0002286900000000 ] - [ 0.0022656700000000, 0.0001030000000000, -0.0002422000000000 ] - [ 0.0026306700000000, 0.0005521100000000, -0.0005882500000000 ] - [ 0.0025761800000000, 0.0000374200000000, -0.0003738400000000 ] - [ 0.0025965800000000, 0.0000326800000000, -0.0005547500000000 ] - [ -0.0027664700000000, 0.0002921400000000, -0.0007640400000000 ] - [ -0.0028840200000000, -0.0006569600000000, -0.0009437800000000 ] - [ -0.0026101400000000, -0.0002347300000000, -0.0005372000000000 ] - [ -0.0024387600000000, 0.0005335400000000, 0.0001720300000000 ] - [ 0.0022623500000000, -0.0005381700000000, -0.0016038200000000 ] - [ 0.0026477900000000, 0.0000919400000000, -0.0006352200000000 ] - [ 0.0028923600000000, -0.0002231700000000, 0.0000240500000000 ] - [ 0.0025970200000000, 0.0000222500000000, -0.0005670400000000 ] - [ -0.0025416200000000, 0.0002680600000000, -0.0006493500000000 ] - [ -0.0024757400000000, -0.0001883400000000, -0.0008231800000000 ] - [ -0.0026182800000000, 0.0001866000000000, -0.0005357800000000 ] - [ -0.0025406200000000, 0.0000266500000000, -0.0002530700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0051878400000000, 0.0011562000000000, -0.0023183400000000 ] - [ 0.0049622200000000, 0.0015228200000000, -0.0021043700000000 ] - [ 0.0046537700000000, 0.0009764300000000, -0.0024498300000000 ] - [ 0.0040743600000000, 0.0003128500000000, -0.0025842900000000 ] - [ 0.0558819600000000, -0.0060228500000000, -0.0562782800000000 ] - [ -0.0049570500000000, -0.0012770000000000, -0.0022934100000000 ] - [ -0.0030898400000000, -0.0009384200000000, -0.0021491800000000 ] - [ -0.0051444800000000, -0.0011906900000000, -0.0025156800000000 ] - [ 0.0055476000000000, 0.0000899300000000, -0.0029240400000000 ] - [ 0.0052101700000000, -0.0019205800000000, -0.0026690500000000 ] - [ 0.0053795500000000, -0.0008081000000000, -0.0020481500000000 ] - [ 0.0057623600000000, -0.0017501800000000, -0.0019097700000000 ] - [ -0.0067178400000000, 0.0020938100000000, -0.0021011100000000 ] - [ -0.0055334200000000, 0.0008034000000000, -0.0026147800000000 ] - [ -0.0052657400000000, 0.0011791800000000, -0.0025379300000000 ] - [ -0.0050023400000000, 0.0010901900000000, -0.0024636500000000 ] - [ -0.0014837300000000, 0.0011962500000000, 0.0004840700000000 ] - [ -0.0014687300000000, 0.0019437300000000, 0.0012137800000000 ] - [ -0.0017177800000000, 0.0013829600000000, 0.0003707200000000 ] - [ -0.0015006900000000, 0.0021826200000000, 0.0002210000000000 ] - [ 0.0033154200000000, -0.0034135400000000, 0.0002490000000000 ] - [ 0.0017545200000000, -0.0013335100000000, 0.0004356300000000 ] - [ 0.0016885600000000, -0.0014517800000000, 0.0004801400000000 ] - [ 0.0014850800000000, -0.0014873700000000, 0.0004482700000000 ] - [ -0.0016422500000000, -0.0014467000000000, 0.0004420800000000 ] - [ -0.0018406700000000, -0.0014601500000000, 0.0002033900000000 ] - [ -0.0013325900000000, -0.0011337900000000, 0.0005425600000000 ] - [ 0.0003561900000000, -0.0023009500000000, 0.0006601800000000 ] - [ 0.0111252000000000, 0.0050932600000000, -0.0078534500000000 ] - [ 0.0016156200000000, 0.0014059800000000, 0.0004026100000000 ] - [ 0.0012790300000000, 0.0010714400000000, 0.0008145400000000 ] - [ 0.0016398800000000, 0.0014139400000000, 0.0004730900000000 ] - [ -0.0000224100000000, -0.0064015800000000, 0.0142733700000000 ] - [ 0.0037280500000000, -0.0059786400000000, 0.0121439200000000 ] - [ 0.0012666300000000, -0.0059204400000000, 0.0122949300000000 ] - [ 0.0038507600000000, -0.0059956800000000, 0.0122436700000000 ] - [ -0.0034722200000000, 0.0059967000000000, 0.0122169400000000 ] - [ -0.0031750400000000, 0.0059426900000000, 0.0123501500000000 ] - [ -0.0037855200000000, 0.0058294300000000, 0.0122346300000000 ] - [ -0.0036337700000000, 0.0058886800000000, 0.0121497500000000 ] - [ 0.0057567300000000, 0.0058901600000000, 0.0127333400000000 ] - [ 0.0041554900000000, 0.0056897400000000, 0.0120747700000000 ] - [ 0.0039452000000000, 0.0060034700000000, 0.0122448200000000 ] - [ 0.0038278700000000, 0.0059647500000000, 0.0122411000000000 ] - [ -0.0038899400000000, -0.0059830800000000, 0.0120046100000000 ] - [ -0.0043104000000000, -0.0058864400000000, 0.0116724600000000 ] - [ -0.0041026000000000, -0.0059645100000000, 0.0122637400000000 ] - [ -0.0039069000000000, -0.0058810400000000, 0.0122816800000000 ] - [ -0.0014248900000000, -0.0040051400000000, 0.0021156500000000 ] - [ -0.0016999300000000, -0.0039549600000000, 0.0022970700000000 ] - [ -0.0019596500000000, -0.0039363500000000, 0.0026242100000000 ] - [ -0.0014549100000000, -0.0037366400000000, 0.0024122100000000 ] - [ 0.0014451000000000, 0.0038809900000000, 0.0023415700000000 ] - [ 0.0087720900000000, -0.0028214900000000, -0.0033937000000000 ] - [ 0.0014068100000000, 0.0037757500000000, 0.0025915300000000 ] - [ 0.0010702200000000, 0.0040809400000000, 0.0023694500000000 ] - [ -0.0006483700000000, 0.0027506700000000, 0.0049091700000000 ] - [ -0.0014017300000000, 0.0039770800000000, 0.0023342000000000 ] - [ -0.0006176200000000, 0.0030561500000000, 0.0017532900000000 ] - [ -0.0014896200000000, 0.0040128700000000, 0.0023199100000000 ] - [ 0.0029993000000000, -0.0042918600000000, 0.0017995500000000 ] - [ 0.0018105400000000, -0.0034127000000000, 0.0025121600000000 ] - [ 0.0017562000000000, -0.0039152300000000, 0.0024339500000000 ] - [ 0.0015797800000000, -0.0038136700000000, 0.0023482100000000 ] - [ -0.0863297600000000, 0.0107866000000000, 0.0526046300000000 ] - [ -0.0018054100000000, 0.0036428800000000, -0.0112593600000000 ] - [ -0.0020296000000000, 0.0034367500000000, -0.0124926500000000 ] - [ -0.0016187400000000, 0.0035105500000000, -0.0110376800000000 ] - [ 0.0018299500000000, -0.0034931500000000, -0.0114234900000000 ] - [ 0.0020341600000000, -0.0039887400000000, -0.0116280500000000 ] - [ 0.0018312300000000, -0.0036761100000000, -0.0111281400000000 ] - [ 0.0020371000000000, -0.0034982600000000, -0.0109505200000000 ] - [ -0.0012093400000000, -0.0034064800000000, -0.0114232800000000 ] - [ -0.0012180900000000, -0.0036558000000000, -0.0111740100000000 ] - [ -0.0015367600000000, -0.0036365400000000, -0.0110200900000000 ] - [ -0.0017241700000000, -0.0036573500000000, -0.0111136200000000 ] - [ 0.0008932800000000, 0.0022731000000000, -0.0103199100000000 ] - [ 0.0010910400000000, 0.0044173100000000, -0.0106826100000000 ] - [ 0.0010925000000000, 0.0038985900000000, -0.0110356600000000 ] - [ 0.0008905100000000, 0.0028700700000000, -0.0106910400000000 ] - [ -0.0020022700000000, -0.0001589000000000, -0.0007692800000000 ] - [ 0.0026734300000000, -0.0025905900000000, -0.0010372500000000 ] - [ -0.0018424800000000, 0.0004015100000000, -0.0011204900000000 ] - [ -0.0013491600000000, -0.0004653000000000, -0.0004914300000000 ] - [ -0.0019529900000000, 0.0007708300000000, -0.0005438900000000 ] - [ 0.0021831500000000, 0.0001409100000000, -0.0007815700000000 ] - [ 0.0020458000000000, -0.0001607300000000, -0.0011822100000000 ] - [ 0.0022537500000000, 0.0001597800000000, -0.0008963700000000 ] - [ -0.0025408200000000, 0.0003276200000000, -0.0005463300000000 ] - [ -0.0028652200000000, 0.0001449600000000, -0.0008183600000000 ] - [ -0.0029122700000000, 0.0004063900000000, -0.0007892300000000 ] - [ -0.0026839800000000, -0.0000103800000000, -0.0007700800000000 ] - [ 0.0016311300000000, 0.0038490200000000, -0.0040041000000000 ] - [ 0.0022097500000000, -0.0002705500000000, -0.0006426400000000 ] - [ 0.0021327800000000, 0.0003208400000000, -0.0009374200000000 ] - [ 0.0022637800000000, 0.0002384900000000, -0.0009822100000000 ] - [ 0.0032892500000000, 0.0001498600000000, 0.0001910000000000 ] - [ 0.0026661900000000, 0.0000312900000000, -0.0006449500000000 ] - [ 0.0087867800000000, 0.0046638700000000, 0.0013911200000000 ] - [ 0.0026632200000000, 0.0002293100000000, -0.0005383800000000 ] - [ -0.0032228300000000, -0.0007246800000000, -0.0005027700000000 ] - [ -0.0031821700000000, 0.0006051200000000, -0.0004324500000000 ] - [ -0.0026776900000000, -0.0000769400000000, -0.0007499200000000 ] - [ -0.0026168000000000, -0.0000448200000000, -0.0008041400000000 ] - [ 0.0022997800000000, -0.0002725700000000, -0.0008064200000000 ] - [ 0.0025796200000000, 0.0000164200000000, -0.0005941100000000 ] - [ 0.0021948200000000, -0.0002147000000000, -0.0002798400000000 ] - [ 0.0025841100000000, -0.0000532600000000, -0.0005929300000000 ] - [ -0.0026180100000000, 0.0002892400000000, -0.0003930200000000 ] - [ -0.0016435200000000, -0.0012210800000000, -0.0015471800000000 ] - [ -0.0025788100000000, 0.0001025100000000, -0.0007504200000000 ] - [ -0.0025935800000000, -0.0002269000000000, -0.0006753000000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0049576500000000, 0.0014164300000000, -0.0025342200000000 ] - [ 0.0051824800000000, 0.0010509400000000, -0.0027505600000000 ] - [ 0.0054849900000000, 0.0015926300000000, -0.0024019300000000 ] - [ 0.0060534500000000, 0.0022430000000000, -0.0022685700000000 ] - [ -0.0672946100000000, 0.0037114100000000, 0.0537899600000000 ] - [ -0.0051890100000000, -0.0012946300000000, -0.0025581200000000 ] - [ -0.0070647500000000, -0.0016328500000000, -0.0027108100000000 ] - [ -0.0050017200000000, -0.0013806100000000, -0.0023371100000000 ] - [ 0.0045977600000000, -0.0026615800000000, -0.0019316100000000 ] - [ 0.0049358100000000, -0.0006549700000000, -0.0021897500000000 ] - [ 0.0047773300000000, -0.0017576800000000, -0.0028067500000000 ] - [ 0.0043923400000000, -0.0008263900000000, -0.0029359900000000 ] - [ -0.0034183700000000, 0.0004980400000000, -0.0027337100000000 ] - [ -0.0046114900000000, 0.0017657700000000, -0.0022389100000000 ] - [ -0.0048794600000000, 0.0013916000000000, -0.0023157600000000 ] - [ -0.0051418900000000, 0.0014795300000000, -0.0023894100000000 ] - [ -0.0018021000000000, 0.0016994200000000, 0.0003946500000000 ] - [ -0.0018158500000000, 0.0009535300000000, -0.0003294300000000 ] - [ -0.0015710300000000, 0.0015108600000000, 0.0005081700000000 ] - [ -0.0017806600000000, 0.0007207600000000, 0.0006544500000000 ] - [ 0.0000040700000000, 0.0004816400000000, 0.0006329900000000 ] - [ 0.0015309100000000, -0.0015628700000000, 0.0004425800000000 ] - [ 0.0015972300000000, -0.0014442300000000, 0.0003983300000000 ] - [ 0.0017987700000000, -0.0014107000000000, 0.0004301700000000 ] - [ -0.0016426600000000, -0.0014502600000000, 0.0004365100000000 ] - [ -0.0014433600000000, -0.0014369700000000, 0.0006766000000000 ] - [ -0.0019480000000000, -0.0017575600000000, 0.0003364000000000 ] - [ -0.0036086800000000, -0.0006072800000000, 0.0002173800000000 ] - [ -0.0079471200000000, -0.0022964200000000, 0.0088654700000000 ] - [ 0.0016700300000000, 0.0014901900000000, 0.0004749500000000 ] - [ 0.0020034300000000, 0.0018187800000000, 0.0000704700000000 ] - [ 0.0016461300000000, 0.0014825100000000, 0.0004052300000000 ] - [ 0.0076732900000000, -0.0054586100000000, 0.0100407600000000 ] - [ 0.0039094800000000, -0.0058783800000000, 0.0122284500000000 ] - [ 0.0063653300000000, -0.0059430400000000, 0.0121417400000000 ] - [ 0.0037871800000000, -0.0058618700000000, 0.0121294700000000 ] - [ -0.0041640700000000, 0.0058589600000000, 0.0121540800000000 ] - [ -0.0044607600000000, 0.0059151600000000, 0.0120195400000000 ] - [ -0.0038522700000000, 0.0060272500000000, 0.0121392300000000 ] - [ -0.0040029200000000, 0.0059668800000000, 0.0122247000000000 ] - [ 0.0018879500000000, 0.0059564300000000, 0.0116501400000000 ] - [ 0.0034824400000000, 0.0061681300000000, 0.0122982500000000 ] - [ 0.0036939900000000, 0.0058539600000000, 0.0121281300000000 ] - [ 0.0038099100000000, 0.0058920000000000, 0.0121319900000000 ] - [ -0.0037518000000000, -0.0058686500000000, 0.0123708600000000 ] - [ -0.0033319900000000, -0.0059689200000000, 0.0126985100000000 ] - [ -0.0035355000000000, -0.0058912300000000, 0.0121102300000000 ] - [ -0.0037323300000000, -0.0059775800000000, 0.0120932900000000 ] - [ -0.0015518600000000, -0.0037791200000000, 0.0026640500000000 ] - [ -0.0012804900000000, -0.0038281600000000, 0.0024812500000000 ] - [ -0.0010194100000000, -0.0038366900000000, 0.0021522000000000 ] - [ -0.0015247400000000, -0.0040438100000000, 0.0023670700000000 ] - [ 0.0015350900000000, 0.0039024400000000, 0.0024373000000000 ] - [ -0.0058608500000000, 0.0107252600000000, 0.0082694700000000 ] - [ 0.0015729200000000, 0.0040068900000000, 0.0021885000000000 ] - [ 0.0019086100000000, 0.0037049300000000, 0.0024056800000000 ] - [ -0.0023294000000000, 0.0050327700000000, -0.0001229900000000 ] - [ -0.0015779000000000, 0.0038076200000000, 0.0024454000000000 ] - [ -0.0023485600000000, 0.0047110100000000, 0.0030131600000000 ] - [ -0.0014916300000000, 0.0037711900000000, 0.0024583300000000 ] - [ -0.0000232500000000, -0.0034894100000000, 0.0029773100000000 ] - [ 0.0011679000000000, -0.0043695900000000, 0.0022673400000000 ] - [ 0.0012237900000000, -0.0038671400000000, 0.0023448800000000 ] - [ 0.0013999800000000, -0.0039684600000000, 0.0024310400000000 ] - [ 0.0843286200000000, -0.0036993400000000, -0.0773980800000000 ] - [ -0.0016665800000000, 0.0036873700000000, -0.0110864500000000 ] - [ -0.0014339400000000, 0.0038947900000000, -0.0098502200000000 ] - [ -0.0018521900000000, 0.0038187700000000, -0.0113059200000000 ] - [ 0.0016409800000000, -0.0038374900000000, -0.0109208000000000 ] - [ 0.0014348800000000, -0.0033403000000000, -0.0107134300000000 ] - [ 0.0016421900000000, -0.0036542500000000, -0.0112166400000000 ] - [ 0.0014379300000000, -0.0038301000000000, -0.0113931300000000 ] - [ -0.0022619400000000, -0.0039245800000000, -0.0109258300000000 ] - [ -0.0022516000000000, -0.0036713700000000, -0.0111718400000000 ] - [ -0.0019346200000000, -0.0036934700000000, -0.0113235400000000 ] - [ -0.0017480200000000, -0.0036731600000000, -0.0112293000000000 ] - [ 0.0025741500000000, 0.0050518100000000, -0.0120195600000000 ] - [ 0.0023729300000000, 0.0029166000000000, -0.0116556700000000 ] - [ 0.0023744100000000, 0.0034329200000000, -0.0113094800000000 ] - [ 0.0025712400000000, 0.0044516900000000, -0.0116513200000000 ] - [ -0.0023170900000000, 0.0000517500000000, -0.0008669500000000 ] - [ -0.0070441400000000, 0.0026254600000000, -0.0006438900000000 ] - [ -0.0024758600000000, -0.0005039400000000, -0.0005195500000000 ] - [ -0.0029772300000000, 0.0003737800000000, -0.0011484100000000 ] - [ 0.0062697800000000, -0.0006710100000000, -0.0010947500000000 ] - [ 0.0021379900000000, -0.0000363500000000, -0.0008540300000000 ] - [ 0.0022701900000000, 0.0002642600000000, -0.0004577000000000 ] - [ 0.0020664600000000, -0.0000542600000000, -0.0007418800000000 ] - [ -0.0017804600000000, -0.0002183000000000, -0.0010955400000000 ] - [ -0.0014631500000000, -0.0000415600000000, -0.0008173800000000 ] - [ -0.0014066000000000, -0.0002988400000000, -0.0008511800000000 ] - [ -0.0016385400000000, 0.0001132300000000, -0.0008691100000000 ] - [ 0.0027018300000000, -0.0039398800000000, 0.0023405700000000 ] - [ 0.0021122100000000, 0.0001625800000000, -0.0009933100000000 ] - [ 0.0021913200000000, -0.0004323400000000, -0.0006974600000000 ] - [ 0.0020570400000000, -0.0003402500000000, -0.0006569600000000 ] - [ 0.0019128200000000, -0.0000088600000000, -0.0013941300000000 ] - [ 0.0025411900000000, 0.0001153900000000, -0.0005518700000000 ] - [ -0.0036456100000000, -0.0046513200000000, -0.0026838900000000 ] - [ 0.0025451900000000, -0.0000793800000000, -0.0006561700000000 ] - [ -0.0019815900000000, 0.0005833400000000, -0.0006884500000000 ] - [ -0.0020198100000000, -0.0007593900000000, -0.0007586700000000 ] - [ -0.0025304400000000, -0.0000717600000000, -0.0004465900000000 ] - [ -0.0025913300000000, -0.0001025600000000, -0.0003946200000000 ] - [ 0.0029072400000000, 0.0001235100000000, -0.0003922000000000 ] - [ 0.0026275000000000, -0.0001642500000000, -0.0006018200000000 ] - [ 0.0030078800000000, 0.0000659300000000, -0.0009130400000000 ] - [ 0.0026227200000000, -0.0000945700000000, -0.0006012600000000 ] - [ -0.0025898500000000, -0.0001416000000000, -0.0008007700000000 ] - [ -0.0035487400000000, 0.0013763200000000, 0.0003482100000000 ] - [ -0.0026281900000000, 0.0000453900000000, -0.0004456000000000 ] - [ -0.0026109100000000, 0.0003773200000000, -0.0005214100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0051348300000000, 0.0011724500000000, -0.0024452500000000 ] - [ 0.0052401000000000, 0.0015118700000000, -0.0025292300000000 ] - [ 0.0044979700000000, 0.0008107700000000, -0.0026677300000000 ] - [ 0.0074447900000000, 0.0047689800000000, -0.0021204200000000 ] - [ -0.0102836800000000, 0.0166697000000000, 0.0048281500000000 ] - [ -0.0050601500000000, -0.0016246800000000, -0.0024066800000000 ] - [ -0.0049946200000000, 0.0000034200000000, -0.0025894600000000 ] - [ -0.0049746300000000, -0.0015901300000000, -0.0023566700000000 ] - [ 0.0045766500000000, -0.0029000700000000, -0.0017261500000000 ] - [ 0.0050584200000000, -0.0016762900000000, -0.0028019500000000 ] - [ 0.0065061700000000, -0.0005214900000000, -0.0030630900000000 ] - [ 0.0038226100000000, -0.0012818300000000, -0.0024859800000000 ] - [ -0.0044393000000000, 0.0017972100000000, -0.0026071300000000 ] - [ -0.0050912800000000, 0.0008846900000000, -0.0027360900000000 ] - [ -0.0050770400000000, 0.0014176000000000, -0.0024098900000000 ] - [ -0.0051377900000000, 0.0014736100000000, -0.0022859500000000 ] - [ -0.0019101600000000, 0.0017288200000000, 0.0003731200000000 ] - [ -0.0014476600000000, 0.0019154000000000, 0.0013195200000000 ] - [ -0.0019171900000000, 0.0012814500000000, 0.0005858500000000 ] - [ -0.0014248500000000, 0.0012048600000000, 0.0002585600000000 ] - [ 0.0012243000000000, -0.0017918800000000, 0.0007860500000000 ] - [ 0.0015734800000000, -0.0010832700000000, 0.0004693400000000 ] - [ 0.0016260600000000, -0.0016238100000000, 0.0003963100000000 ] - [ 0.0019628600000000, -0.0011473300000000, 0.0003787900000000 ] - [ -0.0017619000000000, -0.0012350100000000, 0.0004360200000000 ] - [ -0.0015765800000000, -0.0016766800000000, 0.0006177600000000 ] - [ -0.0011850300000000, -0.0008378200000000, 0.0005528000000000 ] - [ -0.0078375600000000, 0.0005755200000000, 0.0000847400000000 ] - [ 0.0109982800000000, 0.0006161000000000, -0.0050917900000000 ] - [ 0.0016287500000000, 0.0017429900000000, 0.0004816100000000 ] - [ 0.0019831200000000, 0.0005008900000000, 0.0013758000000000 ] - [ 0.0015832000000000, 0.0017183600000000, 0.0004163700000000 ] - [ 0.0030558500000000, -0.0090481700000000, 0.0135016400000000 ] - [ 0.0037626800000000, -0.0054858100000000, 0.0122816500000000 ] - [ 0.0038438600000000, -0.0065051600000000, 0.0127119300000000 ] - [ 0.0037551200000000, -0.0055504000000000, 0.0121785100000000 ] - [ -0.0035802700000000, 0.0062734900000000, 0.0122670900000000 ] - [ -0.0042371800000000, 0.0051116900000000, 0.0125281400000000 ] - [ -0.0038567700000000, 0.0062244100000000, 0.0120915700000000 ] - [ -0.0038369800000000, 0.0056225000000000, 0.0121472600000000 ] - [ 0.0035184900000000, 0.0052090700000000, 0.0124871000000000 ] - [ 0.0037585600000000, 0.0064174300000000, 0.0124056600000000 ] - [ 0.0037315000000000, 0.0057575400000000, 0.0122177500000000 ] - [ 0.0038601700000000, 0.0060533400000000, 0.0120660100000000 ] - [ -0.0044323000000000, -0.0054225400000000, 0.0124705800000000 ] - [ -0.0033464300000000, -0.0059843400000000, 0.0121164000000000 ] - [ -0.0035491900000000, -0.0057100800000000, 0.0119223800000000 ] - [ -0.0039269600000000, -0.0059484900000000, 0.0123502500000000 ] - [ -0.0015556900000000, -0.0042441700000000, 0.0026711900000000 ] - [ -0.0012891200000000, -0.0036304300000000, 0.0025444800000000 ] - [ -0.0018455700000000, -0.0052920800000000, 0.0021568200000000 ] - [ -0.0014005600000000, -0.0031426600000000, 0.0026374900000000 ] - [ 0.0015528200000000, 0.0042542200000000, 0.0022854100000000 ] - [ -0.0093484800000000, 0.0068761800000000, 0.0076462600000000 ] - [ 0.0015636900000000, 0.0042087800000000, 0.0021407100000000 ] - [ 0.0015881500000000, 0.0033493500000000, 0.0021428500000000 ] - [ -0.0025891300000000, 0.0053396800000000, -0.0010215200000000 ] - [ -0.0013378800000000, 0.0039883700000000, 0.0024767500000000 ] - [ -0.0020405900000000, 0.0032867800000000, 0.0025784900000000 ] - [ -0.0012588300000000, 0.0040333700000000, 0.0022282000000000 ] - [ -0.0003423500000000, -0.0034610800000000, 0.0033207200000000 ] - [ 0.0016442700000000, -0.0032186000000000, 0.0026126900000000 ] - [ 0.0013626400000000, -0.0039883900000000, 0.0021670600000000 ] - [ 0.0015246100000000, -0.0038095900000000, 0.0023436800000000 ] - [ 0.0055392600000000, -0.0290753200000000, -0.0187002300000000 ] - [ -0.0017594900000000, 0.0040480400000000, -0.0112064400000000 ] - [ -0.0019591900000000, 0.0031432600000000, -0.0107584900000000 ] - [ -0.0018911900000000, 0.0041006000000000, -0.0113247900000000 ] - [ 0.0017269700000000, -0.0034063200000000, -0.0111487600000000 ] - [ 0.0019042100000000, -0.0044329000000000, -0.0114297300000000 ] - [ 0.0019088800000000, -0.0034073600000000, -0.0110303100000000 ] - [ 0.0014122000000000, -0.0044338100000000, -0.0115808100000000 ] - [ -0.0019949100000000, -0.0041592500000000, -0.0112626000000000 ] - [ -0.0017447500000000, -0.0031578500000000, -0.0111574600000000 ] - [ -0.0017657700000000, -0.0038493700000000, -0.0113115400000000 ] - [ -0.0017456500000000, -0.0034942100000000, -0.0112144500000000 ] - [ 0.0025234100000000, 0.0052614800000000, -0.0121751300000000 ] - [ 0.0015038500000000, 0.0040253400000000, -0.0107656300000000 ] - [ 0.0009876000000000, 0.0040287900000000, -0.0109251100000000 ] - [ 0.0031315900000000, 0.0052685000000000, -0.0121191500000000 ] - [ -0.0019739900000000, -0.0008839500000000, -0.0007315800000000 ] - [ -0.0030287000000000, 0.0011327700000000, -0.0012456800000000 ] - [ -0.0024481400000000, -0.0009195000000000, -0.0004885500000000 ] - [ -0.0023838800000000, 0.0005371300000000, -0.0011751900000000 ] - [ 0.0021235100000000, 0.0051260100000000, -0.0015288900000000 ] - [ 0.0020346600000000, -0.0006738000000000, -0.0009429400000000 ] - [ 0.0018634400000000, 0.0010833600000000, -0.0002037500000000 ] - [ 0.0020158500000000, -0.0005095600000000, -0.0009657300000000 ] - [ -0.0022574300000000, 0.0001928700000000, -0.0015612800000000 ] - [ -0.0015721800000000, -0.0000368600000000, -0.0006714600000000 ] - [ -0.0011790700000000, -0.0004058800000000, -0.0006876500000000 ] - [ -0.0025947600000000, 0.0000263400000000, -0.0008286800000000 ] - [ 0.0037170100000000, 0.0001079700000000, -0.0002100300000000 ] - [ 0.0022688000000000, -0.0008626000000000, -0.0009315600000000 ] - [ 0.0022907500000000, 0.0002989500000000, -0.0004394600000000 ] - [ 0.0018560100000000, -0.0010198500000000, -0.0004763400000000 ] - [ 0.0028088600000000, 0.0004631000000000, -0.0003357000000000 ] - [ 0.0026502300000000, -0.0001918900000000, -0.0006704200000000 ] - [ 0.0067149000000000, 0.0031007700000000, -0.0000133800000000 ] - [ 0.0024968800000000, -0.0006386000000000, -0.0006288900000000 ] - [ -0.0027787300000000, -0.0006027800000000, -0.0004927000000000 ] - [ -0.0020588100000000, -0.0007333600000000, -0.0011179000000000 ] - [ -0.0027265600000000, -0.0001627100000000, -0.0007533900000000 ] - [ -0.0025204500000000, -0.0001551700000000, -0.0000353100000000 ] - [ 0.0027302600000000, 0.0004628800000000, -0.0004895700000000 ] - [ 0.0025904300000000, -0.0004275400000000, -0.0006190500000000 ] - [ 0.0028497800000000, 0.0002738600000000, -0.0007120300000000 ] - [ 0.0025462000000000, -0.0004624100000000, -0.0005614400000000 ] - [ -0.0025535900000000, -0.0004897600000000, -0.0007217100000000 ] - [ -0.0015592800000000, 0.0012884600000000, -0.0001862700000000 ] - [ -0.0025392300000000, -0.0002723800000000, -0.0006089100000000 ] - [ -0.0026500700000000, 0.0005258700000000, -0.0005664200000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0050099600000000, 0.0013993000000000, -0.0024045500000000 ] - [ 0.0048998000000000, 0.0010615000000000, -0.0023218200000000 ] - [ 0.0056508700000000, 0.0017616200000000, -0.0021845500000000 ] - [ 0.0027187900000000, -0.0021580900000000, -0.0027307400000000 ] - [ 0.0003592200000000, -0.0193597400000000, -0.0099427800000000 ] - [ -0.0050837000000000, -0.0009466900000000, -0.0024445400000000 ] - [ -0.0051680600000000, -0.0025739100000000, -0.0022633100000000 ] - [ -0.0051709100000000, -0.0009815200000000, -0.0024944900000000 ] - [ 0.0055795600000000, 0.0003423300000000, -0.0031273400000000 ] - [ 0.0050918900000000, -0.0008978200000000, -0.0020478800000000 ] - [ 0.0036263800000000, -0.0020717300000000, -0.0017812100000000 ] - [ 0.0063083000000000, -0.0012807000000000, -0.0023661400000000 ] - [ -0.0057093600000000, 0.0007745500000000, -0.0022473900000000 ] - [ -0.0050572200000000, 0.0016846200000000, -0.0021174400000000 ] - [ -0.0050661000000000, 0.0011539000000000, -0.0024403100000000 ] - [ -0.0050073600000000, 0.0010997500000000, -0.0025640700000000 ] - [ -0.0013761700000000, 0.0011680400000000, 0.0005056300000000 ] - [ -0.0018391900000000, 0.0009840200000000, -0.0004358100000000 ] - [ -0.0013680300000000, 0.0016193200000000, 0.0002911900000000 ] - [ -0.0018685400000000, 0.0016759300000000, 0.0006239500000000 ] - [ 0.0020661300000000, -0.0011017200000000, 0.0000928100000000 ] - [ 0.0017123800000000, -0.0018138400000000, 0.0004096900000000 ] - [ 0.0016583200000000, -0.0012746900000000, 0.0004825500000000 ] - [ 0.0013241200000000, -0.0017498800000000, 0.0004994000000000 ] - [ -0.0015233600000000, -0.0016617900000000, 0.0004423700000000 ] - [ -0.0017017900000000, -0.0012234000000000, 0.0002616700000000 ] - [ -0.0021010700000000, -0.0020563500000000, 0.0003254200000000 ] - [ 0.0044885700000000, -0.0034463700000000, 0.0007945700000000 ] - [ -0.0077216200000000, 0.0023058000000000, 0.0059502000000000 ] - [ 0.0016559100000000, 0.0011550800000000, 0.0003970900000000 ] - [ 0.0013071400000000, 0.0023988300000000, -0.0005051300000000 ] - [ 0.0017028300000000, 0.0011797900000000, 0.0004613900000000 ] - [ 0.0046046200000000, -0.0028196400000000, 0.0107631300000000 ] - [ 0.0038727800000000, -0.0063712800000000, 0.0120907300000000 ] - [ 0.0037845600000000, -0.0053526000000000, 0.0116891600000000 ] - [ 0.0038827500000000, -0.0063061900000000, 0.0121920300000000 ] - [ -0.0040600100000000, 0.0055872600000000, 0.0121066000000000 ] - [ -0.0034023700000000, 0.0067419800000000, 0.0118483700000000 ] - [ -0.0037799200000000, 0.0056316200000000, 0.0122804100000000 ] - [ -0.0037980600000000, 0.0062335600000000, 0.0122238200000000 ] - [ 0.0041247100000000, 0.0066478600000000, 0.0118886600000000 ] - [ 0.0038799500000000, 0.0054385200000000, 0.0119658200000000 ] - [ 0.0039057400000000, 0.0060993300000000, 0.0121519200000000 ] - [ 0.0037754600000000, 0.0058023900000000, 0.0123048900000000 ] - [ -0.0031982600000000, -0.0064567600000000, 0.0118965900000000 ] - [ -0.0042901600000000, -0.0058728200000000, 0.0122525300000000 ] - [ -0.0040923400000000, -0.0061451900000000, 0.0124506400000000 ] - [ -0.0037137000000000, -0.0059114400000000, 0.0120206000000000 ] - [ -0.0014234900000000, -0.0035418600000000, 0.0021063900000000 ] - [ -0.0016923200000000, -0.0041519500000000, 0.0022332800000000 ] - [ -0.0011320400000000, -0.0025120700000000, 0.0026256300000000 ] - [ -0.0015797900000000, -0.0046437000000000, 0.0021404000000000 ] - [ 0.0014267400000000, 0.0035292600000000, 0.0024937600000000 ] - [ 0.0122482300000000, 0.0009116000000000, -0.0028399000000000 ] - [ 0.0014161000000000, 0.0035744400000000, 0.0026397000000000 ] - [ 0.0013950000000000, 0.0044364700000000, 0.0026265800000000 ] - [ -0.0003814400000000, 0.0024324300000000, 0.0058374300000000 ] - [ -0.0016429000000000, 0.0037929400000000, 0.0023026400000000 ] - [ -0.0009538600000000, 0.0045172100000000, 0.0022147600000000 ] - [ -0.0017216500000000, 0.0037478100000000, 0.0025512100000000 ] - [ 0.0033304400000000, -0.0043262300000000, 0.0014502100000000 ] - [ 0.0013375800000000, -0.0045631300000000, 0.0021682100000000 ] - [ 0.0016160800000000, -0.0037940300000000, 0.0026154800000000 ] - [ 0.0014555500000000, -0.0039739800000000, 0.0024346400000000 ] - [ -0.0089391700000000, 0.0364276100000000, -0.0032298900000000 ] - [ -0.0017138600000000, 0.0032830400000000, -0.0111358800000000 ] - [ -0.0015000200000000, 0.0041850200000000, -0.0115970500000000 ] - [ -0.0015817100000000, 0.0032305300000000, -0.0110193000000000 ] - [ 0.0017472700000000, -0.0039225500000000, -0.0111968500000000 ] - [ 0.0015707300000000, -0.0029008500000000, -0.0109149600000000 ] - [ 0.0015629700000000, -0.0039235600000000, -0.0113127000000000 ] - [ 0.0020589800000000, -0.0029017200000000, -0.0107649300000000 ] - [ -0.0014755400000000, -0.0031724300000000, -0.0110800200000000 ] - [ -0.0017278300000000, -0.0041750900000000, -0.0111862600000000 ] - [ -0.0017075200000000, -0.0034813800000000, -0.0110314000000000 ] - [ -0.0017285300000000, -0.0038372000000000, -0.0111290700000000 ] - [ 0.0009402800000000, 0.0020612700000000, -0.0101664600000000 ] - [ 0.0019679400000000, 0.0033041200000000, -0.0115810600000000 ] - [ 0.0024867500000000, 0.0033075200000000, -0.0114169700000000 ] - [ 0.0003514400000000, 0.0020684700000000, -0.0102300300000000 ] - [ -0.0023442100000000, 0.0007788600000000, -0.0009077500000000 ] - [ -0.0014012100000000, -0.0010798800000000, -0.0005362400000000 ] - [ -0.0018666500000000, 0.0008167800000000, -0.0011526700000000 ] - [ -0.0019440900000000, -0.0006210800000000, -0.0004501100000000 ] - [ 0.0021669400000000, -0.0050075700000000, -0.0001083300000000 ] - [ 0.0022848800000000, 0.0007787100000000, -0.0006958400000000 ] - [ 0.0024537500000000, -0.0009791100000000, -0.0014334600000000 ] - [ 0.0023042200000000, 0.0006139600000000, -0.0006718700000000 ] - [ -0.0020517300000000, -0.0000936100000000, -0.0000716000000000 ] - [ -0.0027288900000000, 0.0001449200000000, -0.0009662400000000 ] - [ -0.0031435500000000, 0.0005157200000000, -0.0009537900000000 ] - [ -0.0017253600000000, 0.0000781800000000, -0.0008101700000000 ] - [ 0.0006407700000000, -0.0002859900000000, -0.0013764100000000 ] - [ 0.0020480600000000, 0.0007572600000000, -0.0007095300000000 ] - [ 0.0020284400000000, -0.0004071700000000, -0.0012092400000000 ] - [ 0.0024580300000000, 0.0009119600000000, -0.0011615200000000 ] - [ 0.0023957100000000, -0.0003274000000000, -0.0008454900000000 ] - [ 0.0025569500000000, 0.0003414100000000, -0.0005242100000000 ] - [ -0.0016302600000000, -0.0030448100000000, -0.0012772100000000 ] - [ 0.0027075400000000, 0.0007832900000000, -0.0005672500000000 ] - [ -0.0024324500000000, 0.0004510000000000, -0.0007033500000000 ] - [ -0.0031479800000000, 0.0005823600000000, -0.0000801700000000 ] - [ -0.0024794300000000, 0.0000157000000000, -0.0004395000000000 ] - [ -0.0026857800000000, 0.0000066800000000, -0.0011538700000000 ] - [ 0.0024755400000000, -0.0006126900000000, -0.0007063300000000 ] - [ 0.0026162200000000, 0.0002799000000000, -0.0005752000000000 ] - [ 0.0023513900000000, -0.0004200300000000, -0.0004806500000000 ] - [ 0.0026611000000000, 0.0003138600000000, -0.0006338800000000 ] - [ -0.0026542500000000, 0.0006388500000000, -0.0004725000000000 ] - [ -0.0035932700000000, -0.0010757700000000, -0.0009614500000000 ] - [ -0.0026675600000000, 0.0004198700000000, -0.0005868000000000 ] - [ -0.0025567000000000, -0.0003749200000000, -0.0006292800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0051234600000000, 0.0013460500000000, -0.0025229300000000 ] - [ 0.0054634400000000, 0.0012573700000000, -0.0028203500000000 ] - [ 0.0042914200000000, 0.0009338300000000, -0.0024320800000000 ] - [ 0.0024974500000000, -0.0011209800000000, -0.0019846500000000 ] - [ -0.0613630200000000, 0.0056047100000000, 0.0843207200000000 ] - [ -0.0051505600000000, -0.0012784600000000, -0.0022783100000000 ] - [ -0.0038811400000000, -0.0011583900000000, -0.0024528600000000 ] - [ -0.0051194500000000, -0.0012017900000000, -0.0026127600000000 ] - [ 0.0056120600000000, -0.0001096700000000, -0.0029017900000000 ] - [ 0.0051967000000000, -0.0016491300000000, -0.0025647200000000 ] - [ 0.0050851800000000, -0.0019698600000000, -0.0021958000000000 ] - [ 0.0050601400000000, -0.0007463100000000, -0.0020978500000000 ] - [ -0.0052932700000000, -0.0000293300000000, -0.0019430800000000 ] - [ -0.0051643300000000, 0.0010780700000000, -0.0022079000000000 ] - [ -0.0051075700000000, 0.0011584300000000, -0.0027919400000000 ] - [ -0.0050222000000000, 0.0010913400000000, -0.0026984200000000 ] - [ -0.0015242200000000, 0.0010968200000000, 0.0004958800000000 ] - [ -0.0014741000000000, 0.0018648100000000, 0.0008626300000000 ] - [ -0.0019183600000000, 0.0016687400000000, 0.0003182300000000 ] - [ -0.0020235200000000, 0.0006262900000000, 0.0004395900000000 ] - [ 0.0015062600000000, -0.0009385600000000, 0.0001819100000000 ] - [ 0.0016716600000000, -0.0013915100000000, 0.0003661800000000 ] - [ 0.0016289300000000, -0.0014367700000000, 0.0005861100000000 ] - [ 0.0014446000000000, -0.0015811500000000, 0.0005285800000000 ] - [ -0.0016794700000000, -0.0015619400000000, 0.0005044700000000 ] - [ -0.0021581800000000, -0.0011133600000000, 0.0004791400000000 ] - [ -0.0010656800000000, -0.0010553000000000, 0.0004805100000000 ] - [ 0.0036683500000000, -0.0035222400000000, 0.0005370400000000 ] - [ -0.0059254300000000, -0.0000225700000000, 0.0023297400000000 ] - [ 0.0017097300000000, 0.0014433200000000, 0.0003525800000000 ] - [ 0.0013180100000000, 0.0010609600000000, 0.0016306600000000 ] - [ 0.0016553200000000, 0.0013878200000000, 0.0005154700000000 ] - [ 0.0014800300000000, -0.0056395200000000, 0.0305066000000000 ] - [ 0.0038336000000000, -0.0060025100000000, 0.0121134800000000 ] - [ 0.0041592800000000, -0.0069026500000000, 0.0160705000000000 ] - [ 0.0037746700000000, -0.0060000000000000, 0.0123694600000000 ] - [ -0.0036816200000000, 0.0060747000000000, 0.0117484800000000 ] - [ -0.0034899600000000, 0.0063608800000000, 0.0115171400000000 ] - [ -0.0037170200000000, 0.0057293000000000, 0.0124268700000000 ] - [ -0.0039117900000000, 0.0060010500000000, 0.0125042500000000 ] - [ 0.0031749900000000, 0.0058528400000000, 0.0120572800000000 ] - [ 0.0037859700000000, 0.0060709200000000, 0.0121306200000000 ] - [ 0.0038296300000000, 0.0060990000000000, 0.0124703800000000 ] - [ 0.0038441500000000, 0.0058968100000000, 0.0124416900000000 ] - [ -0.0041915600000000, -0.0052322400000000, 0.0120630800000000 ] - [ -0.0044886900000000, -0.0063620800000000, 0.0117447100000000 ] - [ -0.0038597400000000, -0.0062102800000000, 0.0124803300000000 ] - [ -0.0036565600000000, -0.0055501900000000, 0.0124601900000000 ] - [ -0.0015841800000000, -0.0037403200000000, 0.0023766000000000 ] - [ -0.0015882900000000, -0.0040730700000000, 0.0022782700000000 ] - [ -0.0009569700000000, -0.0029161300000000, 0.0024350400000000 ] - [ -0.0013520800000000, -0.0035325700000000, 0.0025114000000000 ] - [ 0.0015683200000000, 0.0038706100000000, 0.0022881900000000 ] - [ -0.0043093700000000, 0.0068118300000000, 0.0028240000000000 ] - [ 0.0014401400000000, 0.0037862100000000, 0.0025802900000000 ] - [ 0.0012445000000000, 0.0035294200000000, 0.0033281700000000 ] - [ -0.0007561300000000, 0.0026823800000000, 0.0042014500000000 ] - [ -0.0014866700000000, 0.0040879900000000, 0.0022603700000000 ] - [ -0.0024642400000000, 0.0050974700000000, 0.0033748000000000 ] - [ -0.0015832200000000, 0.0035315300000000, 0.0024572800000000 ] - [ 0.0034300900000000, -0.0044712200000000, 0.0016968000000000 ] - [ 0.0016592400000000, -0.0036622200000000, 0.0023086000000000 ] - [ 0.0015022600000000, -0.0037619300000000, 0.0028079500000000 ] - [ 0.0014543100000000, -0.0037774900000000, 0.0025902000000000 ] - [ 0.0649065900000000, -0.0042545500000000, -0.1350034600000000 ] - [ -0.0018231300000000, 0.0036294400000000, -0.0114176100000000 ] - [ -0.0030609000000000, 0.0040842100000000, -0.0091180000000000 ] - [ -0.0016031700000000, 0.0035129900000000, -0.0109103300000000 ] - [ 0.0016925300000000, -0.0038066500000000, -0.0110993500000000 ] - [ 0.0015149200000000, -0.0032581200000000, -0.0108955600000000 ] - [ 0.0019873700000000, -0.0036892400000000, -0.0110995400000000 ] - [ 0.0021925700000000, -0.0034073300000000, -0.0108953400000000 ] - [ -0.0019880100000000, -0.0035725600000000, -0.0117679700000000 ] - [ -0.0017388700000000, -0.0036802200000000, -0.0116274500000000 ] - [ -0.0015861900000000, -0.0035253200000000, -0.0108471900000000 ] - [ -0.0016793200000000, -0.0036225800000000, -0.0109261600000000 ] - [ 0.0012583800000000, 0.0027249700000000, -0.0106289100000000 ] - [ 0.0016025900000000, 0.0039084500000000, -0.0110070400000000 ] - [ 0.0012506600000000, 0.0040740600000000, -0.0110017300000000 ] - [ 0.0008878100000000, 0.0026602700000000, -0.0106245100000000 ] - [ -0.0021152300000000, -0.0004138600000000, -0.0006983600000000 ] - [ -0.0051946100000000, 0.0044874500000000, 0.0006515100000000 ] - [ -0.0020228000000000, 0.0004589600000000, -0.0011120100000000 ] - [ -0.0009636300000000, -0.0022187500000000, -0.0025103300000000 ] - [ 0.0046000000000000, -0.0010292000000000, -0.0006439800000000 ] - [ 0.0021219400000000, 0.0001121600000000, -0.0005360600000000 ] - [ 0.0020851100000000, -0.0000742200000000, -0.0016334300000000 ] - [ 0.0021840800000000, 0.0002082700000000, -0.0010811700000000 ] - [ -0.0017876200000000, 0.0000691300000000, 0.0000285300000000 ] - [ -0.0022955300000000, 0.0005483100000000, -0.0003623900000000 ] - [ -0.0027540100000000, 0.0004873800000000, -0.0012892900000000 ] - [ -0.0022719100000000, -0.0003378700000000, -0.0010943000000000 ] - [ 0.0015925500000000, -0.0001867700000000, 0.0039485800000000 ] - [ 0.0022380300000000, -0.0000821900000000, -0.0004698000000000 ] - [ 0.0021800000000000, 0.0001252600000000, -0.0017493600000000 ] - [ 0.0024001600000000, 0.0003306500000000, -0.0012860700000000 ] - [ 0.0032531900000000, 0.0012145300000000, -0.0020440900000000 ] - [ 0.0026000300000000, -0.0000449700000000, -0.0006708500000000 ] - [ 0.0043118500000000, 0.0001134600000000, -0.0005726500000000 ] - [ 0.0027329900000000, 0.0004666200000000, -0.0004970000000000 ] - [ -0.0025903000000000, 0.0004690000000000, -0.0002751200000000 ] - [ -0.0024699400000000, -0.0003867900000000, -0.0000094000000000 ] - [ -0.0027062400000000, -0.0001890600000000, -0.0009170200000000 ] - [ -0.0026447400000000, -0.0000037800000000, -0.0012624100000000 ] - [ 0.0024558800000000, -0.0001717800000000, -0.0008778500000000 ] - [ 0.0026020500000000, 0.0000280700000000, -0.0006866800000000 ] - [ 0.0031482200000000, -0.0003291100000000, -0.0006204700000000 ] - [ 0.0026240000000000, -0.0000613000000000, -0.0005310500000000 ] - [ -0.0025542800000000, 0.0002611200000000, -0.0002719900000000 ] - [ -0.0016559200000000, 0.0008897300000000, 0.0021593600000000 ] - [ -0.0025601400000000, 0.0000856900000000, -0.0009116600000000 ] - [ -0.0025223000000000, 0.0000162900000000, -0.0011514900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0050211800000000, 0.0012269700000000, -0.0023281000000000 ] - [ 0.0046829100000000, 0.0013190400000000, -0.0020287800000000 ] - [ 0.0058569900000000, 0.0016395100000000, -0.0024183300000000 ] - [ 0.0076598100000000, 0.0037112000000000, -0.0028712700000000 ] - [ 0.0480342900000000, -0.0077628900000000, -0.0858344400000000 ] - [ -0.0049946400000000, -0.0012929600000000, -0.0025743500000000 ] - [ -0.0062952400000000, -0.0014115600000000, -0.0024434900000000 ] - [ -0.0050258000000000, -0.0013705800000000, -0.0022376200000000 ] - [ 0.0045379900000000, -0.0024643100000000, -0.0019440700000000 ] - [ 0.0049504900000000, -0.0009201700000000, -0.0022815900000000 ] - [ 0.0050710600000000, -0.0005963400000000, -0.0026665700000000 ] - [ 0.0050923000000000, -0.0018272800000000, -0.0027585000000000 ] - [ -0.0048378400000000, 0.0025786100000000, -0.0029192300000000 ] - [ -0.0049785400000000, 0.0014974500000000, -0.0026431000000000 ] - [ -0.0050360700000000, 0.0014139000000000, -0.0020569000000000 ] - [ -0.0051229600000000, 0.0014814300000000, -0.0021524400000000 ] - [ -0.0017627900000000, 0.0017998100000000, 0.0003823100000000 ] - [ -0.0018119300000000, 0.0010292800000000, 0.0000078300000000 ] - [ -0.0013683800000000, 0.0012238600000000, 0.0005630700000000 ] - [ -0.0012576100000000, 0.0022757700000000, 0.0004392300000000 ] - [ 0.0017656000000000, -0.0019366300000000, 0.0007007000000000 ] - [ 0.0016134900000000, -0.0015074300000000, 0.0005128800000000 ] - [ 0.0016557700000000, -0.0014603000000000, 0.0002914300000000 ] - [ 0.0018417600000000, -0.0013153200000000, 0.0003500800000000 ] - [ -0.0016067600000000, -0.0013338400000000, 0.0003742000000000 ] - [ -0.0011334700000000, -0.0017803500000000, 0.0003981600000000 ] - [ -0.0022204000000000, -0.0018376900000000, 0.0003972500000000 ] - [ -0.0069832500000000, 0.0006344800000000, 0.0003426700000000 ] - [ 0.0091686000000000, 0.0029148700000000, -0.0014735800000000 ] - [ 0.0015761300000000, 0.0014530700000000, 0.0005261800000000 ] - [ 0.0019669200000000, 0.0018367300000000, -0.0007551200000000 ] - [ 0.0016311100000000, 0.0015084000000000, 0.0003624200000000 ] - [ 0.0060978300000000, -0.0061959100000000, -0.0056749400000000 ] - [ 0.0038045200000000, -0.0058546800000000, 0.0122600400000000 ] - [ 0.0035257300000000, -0.0049284700000000, 0.0082612600000000 ] - [ 0.0038630800000000, -0.0058561700000000, 0.0120030000000000 ] - [ -0.0039587800000000, 0.0057797600000000, 0.0126278900000000 ] - [ -0.0041489900000000, 0.0054940300000000, 0.0128606000000000 ] - [ -0.0039210200000000, 0.0061269300000000, 0.0119458200000000 ] - [ -0.0037258200000000, 0.0058547300000000, 0.0118670700000000 ] - [ 0.0044517000000000, 0.0060126700000000, 0.0123117000000000 ] - [ 0.0038506000000000, 0.0057845400000000, 0.0122422300000000 ] - [ 0.0038078600000000, 0.0057559800000000, 0.0119011200000000 ] - [ 0.0037929100000000, 0.0059596400000000, 0.0119305700000000 ] - [ -0.0034490400000000, -0.0066204000000000, 0.0123173300000000 ] - [ -0.0031443400000000, -0.0054913200000000, 0.0126369800000000 ] - [ -0.0037776900000000, -0.0056438800000000, 0.0118912900000000 ] - [ -0.0039799400000000, -0.0063066700000000, 0.0119113300000000 ] - [ -0.0013921400000000, -0.0040453300000000, 0.0023988000000000 ] - [ -0.0013903200000000, -0.0037106600000000, 0.0025010000000000 ] - [ -0.0020224700000000, -0.0048782900000000, 0.0023406100000000 ] - [ -0.0016274200000000, -0.0042547000000000, 0.0022669700000000 ] - [ 0.0014118900000000, 0.0039130800000000, 0.0024920300000000 ] - [ 0.0072750900000000, 0.0009746000000000, 0.0019207500000000 ] - [ 0.0015407800000000, 0.0039982000000000, 0.0021971900000000 ] - [ 0.0017354800000000, 0.0042544800000000, 0.0014528900000000 ] - [ -0.0022234900000000, 0.0050994000000000, 0.0005702600000000 ] - [ -0.0014942800000000, 0.0036947000000000, 0.0025189000000000 ] - [ -0.0005025400000000, 0.0026681700000000, 0.0013998700000000 ] - [ -0.0013990100000000, 0.0042547200000000, 0.0023228700000000 ] - [ -0.0004544900000000, -0.0033073400000000, 0.0030880900000000 ] - [ 0.0013175200000000, -0.0041260100000000, 0.0024708000000000 ] - [ 0.0014765800000000, -0.0040229100000000, 0.0019679800000000 ] - [ 0.0015246800000000, -0.0040062200000000, 0.0021881100000000 ] - [ -0.0651182400000000, 0.0112279800000000, 0.1089115300000000 ] - [ -0.0016482600000000, 0.0037006300000000, -0.0109248100000000 ] - [ -0.0004162700000000, 0.0032458400000000, -0.0132283700000000 ] - [ -0.0018694300000000, 0.0038186000000000, -0.0114356000000000 ] - [ 0.0017791500000000, -0.0035248200000000, -0.0112450500000000 ] - [ 0.0019556500000000, -0.0040742800000000, -0.0114507500000000 ] - [ 0.0014828500000000, -0.0036418100000000, -0.0112454000000000 ] - [ 0.0012760900000000, -0.0039226200000000, -0.0114506400000000 ] - [ -0.0014889300000000, -0.0037556400000000, -0.0105707300000000 ] - [ -0.0017349500000000, -0.0036518300000000, -0.0107143500000000 ] - [ -0.0018880700000000, -0.0038059500000000, -0.0114995200000000 ] - [ -0.0017932400000000, -0.0037082600000000, -0.0114186000000000 ] - [ 0.0022167900000000, 0.0046142700000000, -0.0117246200000000 ] - [ 0.0018746900000000, 0.0034169200000000, -0.0113449500000000 ] - [ 0.0022219100000000, 0.0032589500000000, -0.0113397500000000 ] - [ 0.0025856600000000, 0.0046692900000000, -0.0117201300000000 ] - [ -0.0022071500000000, 0.0003101600000000, -0.0009418400000000 ] - [ 0.0008602000000000, -0.0046018600000000, -0.0023287300000000 ] - [ -0.0022977500000000, -0.0005670800000000, -0.0005244300000000 ] - [ -0.0033361600000000, 0.0020860600000000, 0.0008656700000000 ] - [ -0.0002855800000000, 0.0011322100000000, -0.0010029000000000 ] - [ 0.0021962200000000, -0.0000059900000000, -0.0011037600000000 ] - [ 0.0022349600000000, 0.0001798600000000, -0.0000001700000000 ] - [ 0.0021347600000000, -0.0001038900000000, -0.0005547300000000 ] - [ -0.0025334600000000, 0.0000359400000000, -0.0016741500000000 ] - [ -0.0020203000000000, -0.0004484500000000, -0.0012818100000000 ] - [ -0.0015618300000000, -0.0003831200000000, -0.0003477200000000 ] - [ -0.0020453500000000, 0.0004444600000000, -0.0005413300000000 ] - [ 0.0027802300000000, -0.0000431800000000, -0.0054580800000000 ] - [ 0.0020812800000000, -0.0000193700000000, -0.0011700300000000 ] - [ 0.0021402700000000, -0.0002319100000000, 0.0001146900000000 ] - [ 0.0019185800000000, -0.0004368900000000, -0.0003502100000000 ] - [ 0.0019640300000000, -0.0010510900000000, 0.0008446800000000 ] - [ 0.0026065600000000, 0.0001937300000000, -0.0005228200000000 ] - [ 0.0008417700000000, 0.0000023800000000, -0.0006394300000000 ] - [ 0.0024735300000000, -0.0003200900000000, -0.0006990400000000 ] - [ -0.0026147100000000, -0.0006171300000000, -0.0009220300000000 ] - [ -0.0027360300000000, 0.0002369500000000, -0.0011891300000000 ] - [ -0.0024994400000000, 0.0000426800000000, -0.0002751900000000 ] - [ -0.0025614700000000, -0.0001457600000000, 0.0000707300000000 ] - [ 0.0027515600000000, 0.0000245600000000, -0.0003119500000000 ] - [ 0.0026052500000000, -0.0001761000000000, -0.0005072700000000 ] - [ 0.0020537900000000, 0.0001826900000000, -0.0005782400000000 ] - [ 0.0025831300000000, -0.0000860500000000, -0.0006640800000000 ] - [ -0.0026529700000000, -0.0001152600000000, -0.0009239700000000 ] - [ -0.0035319800000000, -0.0006824100000000, -0.0033089800000000 ] - [ -0.0026468000000000, 0.0000621100000000, -0.0002819800000000 ] - [ -0.0026857000000000, 0.0001311800000000, -0.0000413500000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0045424800000000, 0.0014428400000000, -0.0020797900000000 ] - [ 0.0049590400000000, 0.0013028700000000, -0.0024364500000000 ] - [ 0.0268937300000000, 0.0034300300000000, -0.0019407100000000 ] - [ 0.0051044200000000, 0.0013529600000000, -0.0024049000000000 ] - [ -0.0053435000000000, -0.0012967200000000, -0.0025353400000000 ] - [ -0.0138757200000000, 0.0043725000000000, 0.0042051800000000 ] - [ -0.0053460800000000, -0.0013124300000000, -0.0023483200000000 ] - [ -0.0099635200000000, -0.0001000700000000, -0.0057637000000000 ] - [ 0.0053974400000000, -0.0011907100000000, -0.0025310600000000 ] - [ 0.0052874700000000, -0.0017603400000000, -0.0023636700000000 ] - [ 0.0139071300000000, 0.0054394100000000, -0.0057074900000000 ] - [ 0.0050038100000000, -0.0015342100000000, -0.0024656500000000 ] - [ -0.0045134700000000, 0.0011693400000000, -0.0023237700000000 ] - [ -0.0042904300000000, 0.0011596300000000, -0.0029453400000000 ] - [ -0.0040319600000000, 0.0008626400000000, -0.0021886800000000 ] - [ -0.0039533700000000, 0.0013667700000000, -0.0018888800000000 ] - [ -0.0019315900000000, 0.0012272100000000, 0.0003145500000000 ] - [ -0.0020205400000000, 0.0013359800000000, 0.0003939800000000 ] - [ -0.0057936600000000, -0.0001551600000000, 0.0005074900000000 ] - [ -0.0018243600000000, 0.0014235600000000, 0.0004091600000000 ] - [ 0.0005511300000000, -0.0016084000000000, 0.0006086000000000 ] - [ 0.0010998400000000, -0.0015572400000000, 0.0007172600000000 ] - [ 0.0000167000000000, -0.0017617800000000, 0.0005027100000000 ] - [ 0.0010180400000000, -0.0016339700000000, 0.0002428800000000 ] - [ -0.0012045000000000, -0.0017837100000000, 0.0005187400000000 ] - [ -0.0014851300000000, -0.0015518400000000, 0.0004428500000000 ] - [ 0.0075784500000000, -0.0123884800000000, 0.0011110600000000 ] - [ -0.0015694000000000, -0.0015714900000000, 0.0004602000000000 ] - [ 0.0019077100000000, 0.0013636700000000, 0.0003365800000000 ] - [ 0.0036739800000000, 0.0006843000000000, -0.0001718100000000 ] - [ 0.0018978200000000, 0.0013995500000000, 0.0005453700000000 ] - [ 0.0037849200000000, 0.0012255900000000, 0.0005597900000000 ] - [ 0.0041608200000000, -0.0062708700000000, 0.0120523900000000 ] - [ 0.0056236300000000, -0.0072794300000000, 0.0112130400000000 ] - [ 0.0040504700000000, -0.0058307900000000, 0.0121262100000000 ] - [ 0.0067698100000000, -0.0061527100000000, 0.0138691700000000 ] - [ -0.0079197100000000, 0.0061846100000000, 0.0141970700000000 ] - [ -0.0038217600000000, 0.0058129300000000, 0.0121785300000000 ] - [ -0.0041356800000000, 0.0062710800000000, 0.0114467500000000 ] - [ -0.0037620100000000, 0.0058711300000000, 0.0122072400000000 ] - [ 0.0032906200000000, 0.0063934000000000, 0.0122480400000000 ] - [ 0.0035637600000000, 0.0056536900000000, 0.0123459200000000 ] - [ 0.0033195400000000, 0.0057503500000000, 0.0119355400000000 ] - [ 0.0032119100000000, 0.0060032000000000, 0.0113945500000000 ] - [ -0.0031972800000000, -0.0063653400000000, 0.0145383900000000 ] - [ -0.0037638600000000, -0.0060746400000000, 0.0123041900000000 ] - [ -0.0038414200000000, -0.0058579200000000, 0.0122124500000000 ] - [ -0.0037678800000000, -0.0058050100000000, 0.0122822300000000 ] - [ -0.0014101800000000, -0.0039131200000000, 0.0023787200000000 ] - [ -0.0011590900000000, -0.0038188600000000, 0.0028195700000000 ] - [ -0.0014442600000000, -0.0039165100000000, 0.0023784500000000 ] - [ 0.0030150600000000, -0.0003123400000000, -0.0002716700000000 ] - [ 0.0068408400000000, 0.0004277100000000, -0.0013963400000000 ] - [ 0.0015801300000000, 0.0038850100000000, 0.0023999800000000 ] - [ 0.0029805300000000, 0.0035052500000000, 0.0018423400000000 ] - [ 0.0016070500000000, 0.0039049100000000, 0.0023117800000000 ] - [ -0.0020056400000000, 0.0042524800000000, 0.0017234600000000 ] - [ -0.0017445700000000, 0.0041277300000000, 0.0017026400000000 ] - [ -0.0038482500000000, 0.0028100600000000, 0.0030397800000000 ] - [ -0.0015996600000000, 0.0040110700000000, 0.0024038900000000 ] - [ 0.0010163000000000, -0.0036867700000000, 0.0028030400000000 ] - [ 0.0006204600000000, -0.0039424100000000, 0.0027131200000000 ] - [ 0.0009011300000000, -0.0035411200000000, 0.0023972500000000 ] - [ 0.0003174000000000, -0.0040597700000000, 0.0022222600000000 ] - [ -0.0015795400000000, 0.0038499100000000, -0.0111271100000000 ] - [ 0.0031623700000000, 0.0027974000000000, -0.0141729000000000 ] - [ -0.0014203300000000, 0.0033756800000000, -0.0110344400000000 ] - [ -0.0009230200000000, 0.0034459700000000, -0.0099852100000000 ] - [ 0.0016236600000000, -0.0039595300000000, -0.0110955400000000 ] - [ 0.0018303900000000, -0.0038104700000000, -0.0111973200000000 ] - [ -0.0023693600000000, -0.0036886600000000, -0.0136147600000000 ] - [ 0.0017590800000000, -0.0037904200000000, -0.0111349400000000 ] - [ -0.0024380800000000, -0.0042500800000000, -0.0113151600000000 ] - [ -0.0021171600000000, -0.0035636000000000, -0.0108020300000000 ] - [ -0.0022574100000000, -0.0032331000000000, -0.0112843000000000 ] - [ -0.0024860500000000, -0.0046441200000000, -0.0117662500000000 ] - [ 0.0017085900000000, 0.0035336700000000, -0.0111936300000000 ] - [ 0.0018397700000000, 0.0039647900000000, -0.0114115200000000 ] - [ 0.0012256500000000, 0.0021459200000000, -0.0105919800000000 ] - [ 0.0017846900000000, 0.0035551800000000, -0.0112499600000000 ] - [ -0.0446857600000000, 0.0035356900000000, -0.0019152200000000 ] - [ -0.0021865900000000, 0.0001122600000000, -0.0008104000000000 ] - [ -0.0035303600000000, -0.0001316100000000, -0.0008236300000000 ] - [ -0.0024137800000000, 0.0000810200000000, -0.0007391700000000 ] - [ 0.0020508900000000, 0.0000285900000000, -0.0007582000000000 ] - [ 0.0025669300000000, 0.0018735500000000, -0.0026321000000000 ] - [ 0.0020486400000000, -0.0000942600000000, -0.0007970100000000 ] - [ 0.0025515400000000, 0.0019009500000000, 0.0055678100000000 ] - [ 0.0029953500000000, -0.0005996900000000, -0.0004772200000000 ] - [ -0.0018050500000000, 0.0005130600000000, -0.0009217500000000 ] - [ -0.0010796400000000, -0.0005400300000000, -0.0008454100000000 ] - [ -0.0017716700000000, 0.0005439600000000, -0.0007113700000000 ] - [ 0.0035327400000000, 0.0015375500000000, 0.0007238700000000 ] - [ 0.0034964100000000, -0.0013284400000000, 0.0009062400000000 ] - [ 0.0034956900000000, 0.0019458100000000, -0.0019558800000000 ] - [ 0.0035362600000000, -0.0014692500000000, -0.0014116400000000 ] - [ 0.0023820300000000, 0.0000174900000000, -0.0006049700000000 ] - [ 0.0023992200000000, 0.0000428100000000, -0.0005686200000000 ] - [ 0.0005685300000000, -0.0000501400000000, -0.0010599700000000 ] - [ 0.0006893200000000, 0.0002178200000000, -0.0011154800000000 ] - [ -0.0018402500000000, -0.0010394800000000, -0.0030063300000000 ] - [ -0.0026384100000000, 0.0000766700000000, -0.0006432100000000 ] - [ -0.0022437400000000, -0.0009137000000000, 0.0021479600000000 ] - [ -0.0026829500000000, 0.0002214800000000, -0.0005634100000000 ] - [ 0.0027006700000000, -0.0001470100000000, -0.0006558800000000 ] - [ 0.0029342800000000, 0.0000782700000000, -0.0004564900000000 ] - [ 0.0028362500000000, 0.0000256600000000, -0.0005602000000000 ] - [ 0.0042187700000000, 0.0004384900000000, -0.0006722800000000 ] - [ -0.0014967400000000, -0.0000669700000000, 0.0018391200000000 ] - [ -0.0025405100000000, 0.0001192900000000, -0.0006297100000000 ] - [ -0.0017797600000000, -0.0002216500000000, -0.0020922300000000 ] - [ -0.0025766600000000, 0.0001739400000000, -0.0005809900000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0056124500000000, 0.0011260700000000, -0.0027767500000000 ] - [ 0.0051871300000000, 0.0012724400000000, -0.0024149800000000 ] - [ -0.0170122200000000, -0.0008152600000000, -0.0029420600000000 ] - [ 0.0050405400000000, 0.0012216800000000, -0.0024467500000000 ] - [ -0.0048000000000000, -0.0012764400000000, -0.0023143300000000 ] - [ 0.0036967600000000, -0.0068947300000000, -0.0090807700000000 ] - [ -0.0047977500000000, -0.0012607800000000, -0.0025047600000000 ] - [ -0.0001799500000000, -0.0024560800000000, 0.0009142600000000 ] - [ 0.0047466500000000, -0.0013791800000000, -0.0023206400000000 ] - [ 0.0048579700000000, -0.0008112500000000, -0.0024887600000000 ] - [ -0.0037774200000000, -0.0078844600000000, 0.0008648200000000 ] - [ 0.0051432000000000, -0.0010399100000000, -0.0023862200000000 ] - [ -0.0056417100000000, 0.0014100500000000, -0.0025206700000000 ] - [ -0.0058577300000000, 0.0014117600000000, -0.0019028000000000 ] - [ -0.0061218100000000, 0.0017178900000000, -0.0026656200000000 ] - [ -0.0061979900000000, 0.0012028800000000, -0.0029628400000000 ] - [ -0.0013527000000000, 0.0016636700000000, 0.0005633700000000 ] - [ -0.0012636800000000, 0.0015569100000000, 0.0004842400000000 ] - [ 0.0024751200000000, 0.0029962600000000, 0.0003700500000000 ] - [ -0.0014617600000000, 0.0014689100000000, 0.0004691600000000 ] - [ 0.0027444400000000, -0.0012842200000000, 0.0002683700000000 ] - [ 0.0021864900000000, -0.0013360100000000, 0.0001604300000000 ] - [ 0.0032790500000000, -0.0011297400000000, 0.0003748400000000 ] - [ 0.0022690000000000, -0.0012589200000000, 0.0006367700000000 ] - [ -0.0020848400000000, -0.0011061200000000, 0.0003613700000000 ] - [ -0.0018018300000000, -0.0013407400000000, 0.0004360100000000 ] - [ -0.0113805800000000, 0.0099289200000000, -0.0003009500000000 ] - [ -0.0017163000000000, -0.0013215400000000, 0.0004183200000000 ] - [ 0.0013765100000000, 0.0015287900000000, 0.0005413400000000 ] - [ -0.0003842300000000, 0.0022013100000000, 0.0010447800000000 ] - [ 0.0013864100000000, 0.0014927100000000, 0.0003330200000000 ] - [ -0.0005011100000000, 0.0016696500000000, 0.0003240500000000 ] - [ 0.0034759600000000, -0.0055829400000000, 0.0123228800000000 ] - [ 0.0020178400000000, -0.0045742200000000, 0.0131610100000000 ] - [ 0.0035877100000000, -0.0060258600000000, 0.0122504500000000 ] - [ 0.0008953900000000, -0.0057485700000000, 0.0104874700000000 ] - [ 0.0002969000000000, 0.0056717400000000, 0.0101740300000000 ] - [ -0.0038183900000000, 0.0060431800000000, 0.0121964500000000 ] - [ -0.0035054800000000, 0.0055831700000000, 0.0129360100000000 ] - [ -0.0038779900000000, 0.0059844800000000, 0.0121682800000000 ] - [ 0.0043523700000000, 0.0054608700000000, 0.0121258000000000 ] - [ 0.0040762500000000, 0.0062007300000000, 0.0120297800000000 ] - [ 0.0043219500000000, 0.0060986200000000, 0.0124450400000000 ] - [ 0.0044292100000000, 0.0058540600000000, 0.0129832500000000 ] - [ -0.0043447900000000, -0.0053840600000000, 0.0098912700000000 ] - [ -0.0038781100000000, -0.0057810500000000, 0.0120699100000000 ] - [ -0.0037972000000000, -0.0059990000000000, 0.0121641000000000 ] - [ -0.0038733400000000, -0.0060525100000000, 0.0120924400000000 ] - [ -0.0015692900000000, -0.0038751800000000, 0.0023984600000000 ] - [ -0.0018255200000000, -0.0039682000000000, 0.0019626100000000 ] - [ -0.0015333600000000, -0.0038710500000000, 0.0024005800000000 ] - [ -0.0063260300000000, -0.0076957600000000, 0.0049970700000000 ] - [ -0.0038872200000000, 0.0073387500000000, 0.0062458700000000 ] - [ 0.0013949300000000, 0.0039008500000000, 0.0023798100000000 ] - [ -0.0000085900000000, 0.0042776200000000, 0.0029336900000000 ] - [ 0.0013679200000000, 0.0038804700000000, 0.0024694200000000 ] - [ -0.0009679700000000, 0.0035307000000000, 0.0030630700000000 ] - [ -0.0012305900000000, 0.0036564500000000, 0.0030822700000000 ] - [ 0.0008923800000000, 0.0049802400000000, 0.0017332900000000 ] - [ -0.0013779200000000, 0.0037747000000000, 0.0023760200000000 ] - [ 0.0019621500000000, -0.0041014400000000, 0.0019739500000000 ] - [ 0.0023619100000000, -0.0038447700000000, 0.0020641200000000 ] - [ 0.0020765100000000, -0.0042485700000000, 0.0023829300000000 ] - [ 0.0026653500000000, -0.0037269300000000, 0.0025565600000000 ] - [ -0.0018913300000000, 0.0034798000000000, -0.0112208300000000 ] - [ -0.0065511500000000, 0.0044238600000000, -0.0081213300000000 ] - [ -0.0020512600000000, 0.0039563800000000, -0.0113126400000000 ] - [ -0.0025480400000000, 0.0038842800000000, -0.0123613500000000 ] - [ 0.0018428700000000, -0.0033686500000000, -0.0112498000000000 ] - [ 0.0016382600000000, -0.0035206400000000, -0.0111499700000000 ] - [ 0.0058490100000000, -0.0036448300000000, -0.0087323200000000 ] - [ 0.0017105700000000, -0.0035398500000000, -0.0112122000000000 ] - [ -0.0010324100000000, -0.0030932500000000, -0.0110429200000000 ] - [ -0.0013517800000000, -0.0037669400000000, -0.0115500900000000 ] - [ -0.0012084300000000, -0.0041003500000000, -0.0110610400000000 ] - [ -0.0009771600000000, -0.0026789200000000, -0.0105763300000000 ] - [ 0.0017617800000000, 0.0037942300000000, -0.0111554100000000 ] - [ 0.0016274100000000, 0.0033631000000000, -0.0109336000000000 ] - [ 0.0022911800000000, 0.0052211400000000, -0.0117822100000000 ] - [ 0.0016827800000000, 0.0037749500000000, -0.0110963000000000 ] - [ 0.0412885600000000, -0.0040009800000000, 0.0003449600000000 ] - [ -0.0021326700000000, -0.0002156000000000, -0.0008283000000000 ] - [ -0.0007876800000000, 0.0000251400000000, -0.0008247200000000 ] - [ -0.0019031600000000, -0.0001841200000000, -0.0009013200000000 ] - [ 0.0022715600000000, 0.0000780000000000, -0.0008771400000000 ] - [ 0.0017707300000000, -0.0017580400000000, 0.0010023200000000 ] - [ 0.0022713000000000, 0.0002008000000000, -0.0008420100000000 ] - [ 0.0017555800000000, -0.0018046100000000, -0.0072426000000000 ] - [ -0.0072905800000000, 0.0007350600000000, -0.0011579700000000 ] - [ -0.0025136100000000, -0.0004103400000000, -0.0007173700000000 ] - [ -0.0032418400000000, 0.0006463400000000, -0.0007950500000000 ] - [ -0.0025492100000000, -0.0004412200000000, -0.0009294800000000 ] - [ 0.0007727500000000, -0.0016566400000000, -0.0023791400000000 ] - [ 0.0008133200000000, 0.0012340400000000, -0.0025564700000000 ] - [ 0.0008125700000000, -0.0020653400000000, 0.0003222700000000 ] - [ 0.0007762700000000, 0.0013712600000000, -0.0002276600000000 ] - [ 0.0028255900000000, 0.0001301200000000, -0.0005900000000000 ] - [ 0.0028075500000000, 0.0001049900000000, -0.0006283400000000 ] - [ 0.0046441000000000, 0.0001934100000000, -0.0001332400000000 ] - [ 0.0045225800000000, -0.0000627400000000, -0.0000781900000000 ] - [ -0.0033659600000000, 0.0008914900000000, 0.0018222000000000 ] - [ -0.0025683100000000, -0.0002239500000000, -0.0005514000000000 ] - [ -0.0029653100000000, 0.0007691000000000, -0.0033515400000000 ] - [ -0.0025242200000000, -0.0003710700000000, -0.0006315900000000 ] - [ 0.0025048200000000, -0.0000003600000000, -0.0005387000000000 ] - [ 0.0022714200000000, -0.0002269500000000, -0.0007401700000000 ] - [ 0.0023678900000000, -0.0001731400000000, -0.0006357200000000 ] - [ 0.0009908400000000, -0.0005932000000000, -0.0005213700000000 ] - [ -0.0037112200000000, 0.0002188200000000, -0.0030187600000000 ] - [ -0.0026664200000000, 0.0000286300000000, -0.0005647300000000 ] - [ -0.0034305000000000, 0.0003722100000000, 0.0008896400000000 ] - [ -0.0026300900000000, -0.0000264400000000, -0.0006142500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0054927900000000, 0.0008846800000000, -0.0024779600000000 ] - [ 0.0049985700000000, 0.0014399400000000, -0.0023743300000000 ] - [ 0.0019614300000000, -0.0228882500000000, -0.0038379400000000 ] - [ 0.0051519600000000, 0.0019127700000000, -0.0022148300000000 ] - [ -0.0053849600000000, -0.0006154200000000, -0.0022880900000000 ] - [ 0.0010587300000000, -0.0010308000000000, -0.0142274200000000 ] - [ -0.0052681700000000, -0.0006612000000000, -0.0027327600000000 ] - [ -0.0003615200000000, -0.0026954200000000, 0.0031198400000000 ] - [ 0.0057134200000000, -0.0018066400000000, -0.0025581400000000 ] - [ 0.0052385100000000, -0.0005141800000000, -0.0025444200000000 ] - [ 0.0189701300000000, 0.0017083900000000, -0.0076104700000000 ] - [ 0.0048803700000000, -0.0006865300000000, -0.0023468300000000 ] - [ -0.0047982700000000, 0.0009662600000000, -0.0020666800000000 ] - [ -0.0051231100000000, 0.0011427800000000, -0.0023989800000000 ] - [ -0.0045754800000000, 0.0002988900000000, -0.0029785600000000 ] - [ -0.0048505000000000, 0.0007294800000000, -0.0023730700000000 ] - [ -0.0017517200000000, 0.0018158600000000, 0.0004809900000000 ] - [ -0.0017058600000000, 0.0009456500000000, 0.0004273500000000 ] - [ -0.0042190500000000, 0.0032533300000000, 0.0007910200000000 ] - [ -0.0015024600000000, 0.0008962300000000, 0.0004381500000000 ] - [ 0.0008415900000000, -0.0019737700000000, 0.0004523500000000 ] - [ 0.0018044600000000, -0.0015712100000000, 0.0002450500000000 ] - [ 0.0002124400000000, -0.0022181100000000, 0.0008276600000000 ] - [ 0.0015774200000000, -0.0013304500000000, 0.0005971800000000 ] - [ -0.0022603200000000, -0.0006236200000000, 0.0004392900000000 ] - [ -0.0014077200000000, -0.0019144300000000, 0.0004817400000000 ] - [ -0.0064986500000000, 0.0175843500000000, -0.0002940700000000 ] - [ -0.0017282200000000, -0.0021284500000000, 0.0004323100000000 ] - [ 0.0019953100000000, 0.0007354400000000, 0.0000998500000000 ] - [ -0.0004605600000000, 0.0016442700000000, 0.0019567200000000 ] - [ 0.0018997500000000, 0.0007857000000000, 0.0007554200000000 ] - [ 0.0004219100000000, 0.0016171700000000, -0.0004102700000000 ] - [ 0.0042634800000000, -0.0069085400000000, 0.0117489100000000 ] - [ 0.0037535100000000, -0.0053413100000000, 0.0144918700000000 ] - [ 0.0038069300000000, -0.0067329200000000, 0.0124720800000000 ] - [ 0.0018666900000000, -0.0056838900000000, 0.0093519300000000 ] - [ -0.0030544100000000, 0.0100020900000000, 0.0113441300000000 ] - [ -0.0038168600000000, 0.0051884500000000, 0.0121689600000000 ] - [ -0.0040875400000000, 0.0070652000000000, 0.0120799900000000 ] - [ -0.0036850800000000, 0.0053920600000000, 0.0122678100000000 ] - [ 0.0036627500000000, 0.0056761200000000, 0.0118899000000000 ] - [ 0.0038486000000000, 0.0056915900000000, 0.0124261500000000 ] - [ 0.0035836900000000, 0.0059242000000000, 0.0126707600000000 ] - [ 0.0035543000000000, 0.0060612400000000, 0.0118033200000000 ] - [ -0.0079080500000000, -0.0023300900000000, 0.0172000600000000 ] - [ -0.0035623600000000, -0.0069208800000000, 0.0121976600000000 ] - [ -0.0039635500000000, -0.0053291700000000, 0.0122977300000000 ] - [ -0.0040789000000000, -0.0067006500000000, 0.0120279900000000 ] - [ -0.0016862800000000, -0.0043903000000000, 0.0021762000000000 ] - [ -0.0014965500000000, -0.0033894100000000, 0.0026006600000000 ] - [ -0.0015190500000000, -0.0048048900000000, 0.0021070300000000 ] - [ -0.0021018500000000, 0.0069815300000000, 0.0012979500000000 ] - [ -0.0007621200000000, 0.0074062700000000, 0.0050921800000000 ] - [ 0.0015681500000000, 0.0032683200000000, 0.0025865500000000 ] - [ 0.0009054800000000, 0.0054618400000000, 0.0013672200000000 ] - [ 0.0014691100000000, 0.0032796500000000, 0.0026440800000000 ] - [ -0.0019460300000000, 0.0045829100000000, 0.0013742600000000 ] - [ -0.0009729800000000, 0.0030295200000000, 0.0035948400000000 ] - [ -0.0044933600000000, 0.0019917500000000, 0.0039545500000000 ] - [ -0.0012052800000000, 0.0032019400000000, 0.0024190200000000 ] - [ 0.0014641500000000, -0.0040101400000000, 0.0023701700000000 ] - [ 0.0022940400000000, -0.0043103300000000, 0.0020751600000000 ] - [ 0.0012292300000000, -0.0034140700000000, 0.0027232200000000 ] - [ 0.0024139600000000, -0.0043456900000000, 0.0019668900000000 ] - [ -0.0018419700000000, 0.0028328400000000, -0.0115344600000000 ] - [ -0.0042873000000000, 0.0046901300000000, -0.0066007500000000 ] - [ -0.0012840000000000, 0.0027975500000000, -0.0106587700000000 ] - [ -0.0021516600000000, 0.0042435200000000, -0.0133141200000000 ] - [ 0.0015219900000000, -0.0026337000000000, -0.0110438700000000 ] - [ 0.0018424400000000, -0.0042269700000000, -0.0113282700000000 ] - [ 0.0024647700000000, 0.0013997500000000, -0.0100890400000000 ] - [ 0.0018249600000000, -0.0043914700000000, -0.0112304900000000 ] - [ -0.0018307000000000, -0.0037562400000000, -0.0116693300000000 ] - [ -0.0020108400000000, -0.0035227400000000, -0.0111883000000000 ] - [ -0.0016745500000000, -0.0036907400000000, -0.0107813400000000 ] - [ -0.0020897700000000, -0.0041265600000000, -0.0116069700000000 ] - [ 0.0013579500000000, 0.0040166000000000, -0.0109935500000000 ] - [ 0.0014456500000000, 0.0026990800000000, -0.0107887200000000 ] - [ -0.0021530500000000, 0.0039028900000000, -0.0112742100000000 ] - [ 0.0019502400000000, 0.0028563100000000, -0.0112030600000000 ] - [ 0.0017441000000000, -0.0325511000000000, 0.0006070700000000 ] - [ -0.0019931700000000, 0.0016133300000000, -0.0009666200000000 ] - [ -0.0022419800000000, -0.0024127100000000, -0.0009185900000000 ] - [ -0.0020237000000000, 0.0014677900000000, -0.0010571500000000 ] - [ 0.0020092500000000, 0.0011464100000000, -0.0005381800000000 ] - [ 0.0040238800000000, -0.0009130300000000, -0.0016299400000000 ] - [ 0.0021307800000000, 0.0011474800000000, -0.0007882600000000 ] - [ 0.0039715900000000, -0.0009258300000000, 0.0027167400000000 ] - [ -0.0014808300000000, -0.0004696200000000, -0.0003645600000000 ] - [ -0.0026171700000000, 0.0010797700000000, -0.0006352000000000 ] - [ -0.0015620900000000, -0.0009684400000000, -0.0011259400000000 ] - [ -0.0026492600000000, 0.0011856400000000, -0.0004860100000000 ] - [ 0.0035771300000000, 0.0026897400000000, 0.0018458900000000 ] - [ 0.0001510800000000, 0.0031297600000000, -0.0032826300000000 ] - [ 0.0034369000000000, 0.0031337400000000, -0.0031373000000000 ] - [ 0.0005615300000000, 0.0026824600000000, -0.0000097300000000 ] - [ 0.0024602300000000, 0.0000575700000000, -0.0006294100000000 ] - [ 0.0027898300000000, 0.0005910000000000, -0.0006924300000000 ] - [ 0.0021984500000000, 0.0038318200000000, -0.0010340200000000 ] - [ 0.0033345100000000, 0.0047331100000000, 0.0000810800000000 ] - [ -0.0030267400000000, -0.0006683500000000, 0.0014035300000000 ] - [ -0.0025964000000000, 0.0005717900000000, -0.0006246900000000 ] - [ -0.0031229700000000, -0.0003573300000000, -0.0026763100000000 ] - [ -0.0026380300000000, 0.0005471700000000, -0.0005893200000000 ] - [ 0.0026780000000000, 0.0004319500000000, -0.0007083900000000 ] - [ 0.0025909800000000, -0.0006613900000000, -0.0006152800000000 ] - [ 0.0028915400000000, 0.0007895000000000, -0.0005047700000000 ] - [ 0.0030957100000000, -0.0011580800000000, -0.0005653900000000 ] - [ -0.0026785500000000, -0.0033623700000000, 0.0002157600000000 ] - [ -0.0025728700000000, 0.0009773800000000, -0.0005714200000000 ] - [ -0.0026101900000000, -0.0027261900000000, -0.0014134000000000 ] - [ -0.0025817500000000, 0.0009816400000000, -0.0005992000000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0046570200000000, 0.0016804700000000, -0.0023758400000000 ] - [ 0.0051466200000000, 0.0011306200000000, -0.0024768500000000 ] - [ 0.0082759400000000, 0.0254596800000000, -0.0009894200000000 ] - [ 0.0049897300000000, 0.0006578800000000, -0.0026363300000000 ] - [ -0.0047598800000000, -0.0019558300000000, -0.0025613200000000 ] - [ -0.0112954000000000, -0.0014551800000000, 0.0094677900000000 ] - [ -0.0048778300000000, -0.0019100200000000, -0.0021213100000000 ] - [ -0.0098258500000000, 0.0001363800000000, -0.0080046200000000 ] - [ 0.0044362700000000, -0.0007616700000000, -0.0022944900000000 ] - [ 0.0049087900000000, -0.0020595900000000, -0.0023070000000000 ] - [ -0.0087041100000000, -0.0042455400000000, 0.0027297300000000 ] - [ 0.0052688300000000, -0.0018877800000000, -0.0025047800000000 ] - [ -0.0053439000000000, 0.0016103200000000, -0.0027869200000000 ] - [ -0.0050142600000000, 0.0014219500000000, -0.0024543300000000 ] - [ -0.0055668900000000, 0.0022776600000000, -0.0018694300000000 ] - [ -0.0052888500000000, 0.0018352700000000, -0.0024752300000000 ] - [ -0.0015359200000000, 0.0010777100000000, 0.0003979900000000 ] - [ -0.0015818500000000, 0.0019500800000000, 0.0004506700000000 ] - [ 0.0009208900000000, -0.0003470700000000, 0.0000910000000000 ] - [ -0.0017864600000000, 0.0020000700000000, 0.0004402800000000 ] - [ 0.0024447700000000, -0.0009248900000000, 0.0004263600000000 ] - [ 0.0014769400000000, -0.0013241100000000, 0.0006347500000000 ] - [ 0.0030745500000000, -0.0006801000000000, 0.0000513500000000 ] - [ 0.0017051600000000, -0.0015655600000000, 0.0002812000000000 ] - [ -0.0010243900000000, -0.0022746200000000, 0.0004423400000000 ] - [ -0.0018780800000000, -0.0009835700000000, 0.0003974200000000 ] - [ 0.0027658400000000, -0.0201353300000000, 0.0011165100000000 ] - [ -0.0015549300000000, -0.0007684300000000, 0.0004467300000000 ] - [ 0.0012917700000000, 0.0021597500000000, 0.0007766600000000 ] - [ 0.0037564400000000, 0.0012424300000000, -0.0010905600000000 ] - [ 0.0013865600000000, 0.0021102500000000, 0.0001249000000000 ] - [ 0.0028728700000000, 0.0012797100000000, 0.0012957800000000 ] - [ 0.0033720900000000, -0.0049482100000000, 0.0126237900000000 ] - [ 0.0039057600000000, -0.0065299400000000, 0.0098636500000000 ] - [ 0.0038287900000000, -0.0051268800000000, 0.0119029600000000 ] - [ 0.0058197000000000, -0.0062200200000000, 0.0150102200000000 ] - [ -0.0045755900000000, 0.0018562400000000, 0.0130226300000000 ] - [ -0.0038196700000000, 0.0066674500000000, 0.0122028100000000 ] - [ -0.0035523700000000, 0.0047923300000000, 0.0122946500000000 ] - [ -0.0039514800000000, 0.0064633800000000, 0.0121056600000000 ] - [ 0.0039736800000000, 0.0061810100000000, 0.0124839400000000 ] - [ 0.0037828000000000, 0.0061597000000000, 0.0119484000000000 ] - [ 0.0040521000000000, 0.0059307100000000, 0.0116988100000000 ] - [ 0.0040794600000000, 0.0057967100000000, 0.0125642900000000 ] - [ 0.0003630400000000, -0.0092842400000000, 0.0073399900000000 ] - [ -0.0040790300000000, -0.0049327200000000, 0.0121739100000000 ] - [ -0.0036747300000000, -0.0065282300000000, 0.0120788300000000 ] - [ -0.0035590200000000, -0.0051569900000000, 0.0123455400000000 ] - [ -0.0012936800000000, -0.0033940200000000, 0.0026032500000000 ] - [ -0.0014884300000000, -0.0043951700000000, 0.0021850200000000 ] - [ -0.0014583800000000, -0.0029808600000000, 0.0026721800000000 ] - [ -0.0010894300000000, -0.0149377900000000, 0.0034306700000000 ] - [ 0.0037454100000000, 0.0003026700000000, -0.0002744900000000 ] - [ 0.0014124200000000, 0.0045140300000000, 0.0021925200000000 ] - [ 0.0020811100000000, 0.0023121500000000, 0.0034074900000000 ] - [ 0.0015112500000000, 0.0045022800000000, 0.0021362900000000 ] - [ -0.0010345400000000, 0.0031981400000000, 0.0034070700000000 ] - [ -0.0020068500000000, 0.0047527400000000, 0.0011849500000000 ] - [ 0.0015059400000000, 0.0057832400000000, 0.0008290500000000 ] - [ -0.0017763500000000, 0.0045810200000000, 0.0023608900000000 ] - [ 0.0015124700000000, -0.0037773600000000, 0.0024087500000000 ] - [ 0.0006831900000000, -0.0034750300000000, 0.0027032900000000 ] - [ 0.0017489200000000, -0.0043734500000000, 0.0020565800000000 ] - [ 0.0005627900000000, -0.0034389600000000, 0.0028119700000000 ] - [ -0.0016328100000000, 0.0044953500000000, -0.0108107700000000 ] - [ 0.0009288900000000, 0.0024773000000000, -0.0156892400000000 ] - [ -0.0021903700000000, 0.0045333000000000, -0.0116844600000000 ] - [ -0.0013133400000000, 0.0030862900000000, -0.0090089600000000 ] - [ 0.0019483200000000, -0.0046972200000000, -0.0112976900000000 ] - [ 0.0016304200000000, -0.0031052400000000, -0.0110156700000000 ] - [ 0.0010242600000000, -0.0087339700000000, -0.0122501400000000 ] - [ 0.0016493200000000, -0.0029406400000000, -0.0111123600000000 ] - [ -0.0016450700000000, -0.0035757600000000, -0.0106725100000000 ] - [ -0.0014666700000000, -0.0038106200000000, -0.0111552400000000 ] - [ -0.0017993200000000, -0.0036411200000000, -0.0115629400000000 ] - [ -0.0013852800000000, -0.0032057400000000, -0.0107364100000000 ] - [ 0.0021131600000000, 0.0033104200000000, -0.0113506100000000 ] - [ 0.0020262100000000, 0.0046312200000000, -0.0115558300000000 ] - [ 0.0056375200000000, 0.0035088500000000, -0.0111310200000000 ] - [ 0.0015189500000000, 0.0044765400000000, -0.0111401100000000 ] - [ -0.0057932700000000, 0.0322660200000000, -0.0024012700000000 ] - [ -0.0023254300000000, -0.0017233000000000, -0.0006711500000000 ] - [ -0.0020869000000000, 0.0023046200000000, -0.0007290600000000 ] - [ -0.0022907400000000, -0.0015767400000000, -0.0005833900000000 ] - [ 0.0023050900000000, -0.0010429600000000, -0.0011002600000000 ] - [ 0.0003213100000000, 0.0010459900000000, -0.0000097700000000 ] - [ 0.0021824600000000, -0.0010432200000000, -0.0008519900000000 ] - [ 0.0003416700000000, 0.0010330900000000, -0.0043496300000000 ] - [ -0.0028177100000000, 0.0005769900000000, -0.0012765800000000 ] - [ -0.0016964000000000, -0.0009716800000000, -0.0010030300000000 ] - [ -0.0027508300000000, 0.0010736200000000, -0.0005140200000000 ] - [ -0.0016663500000000, -0.0010783000000000, -0.0011542300000000 ] - [ 0.0007388800000000, -0.0027946600000000, -0.0034884800000000 ] - [ 0.0041648000000000, -0.0032441900000000, 0.0016487000000000 ] - [ 0.0008764900000000, -0.0032401800000000, 0.0014924600000000 ] - [ 0.0037593300000000, -0.0028020700000000, -0.0016350100000000 ] - [ 0.0027462600000000, 0.0000899000000000, -0.0005654100000000 ] - [ 0.0024150100000000, -0.0004458600000000, -0.0005045600000000 ] - [ 0.0030022100000000, -0.0036590900000000, -0.0001634700000000 ] - [ 0.0018597200000000, -0.0046405800000000, -0.0012800000000000 ] - [ -0.0021770300000000, 0.0005117600000000, -0.0026013000000000 ] - [ -0.0026113900000000, -0.0007200800000000, -0.0005693900000000 ] - [ -0.0020837700000000, 0.0002087300000000, 0.0014869300000000 ] - [ -0.0025701900000000, -0.0006967800000000, -0.0006056000000000 ] - [ 0.0025288600000000, -0.0005819800000000, -0.0004862100000000 ] - [ 0.0026176100000000, 0.0005122700000000, -0.0005800400000000 ] - [ 0.0023156500000000, -0.0009404900000000, -0.0006895700000000 ] - [ 0.0021189800000000, 0.0010074900000000, -0.0006286700000000 ] - [ -0.0025348500000000, 0.0035090500000000, -0.0014080200000000 ] - [ -0.0026338100000000, -0.0008308300000000, -0.0006220400000000 ] - [ -0.0025968600000000, 0.0028747700000000, 0.0002159500000000 ] - [ -0.0026247400000000, -0.0008351300000000, -0.0005965700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0047031500000000, 0.0020286700000000, -0.0014000300000000 ] - [ 0.0051811800000000, 0.0012202500000000, -0.0021928600000000 ] - [ 0.0092439200000000, -0.0000900200000000, -0.0037690500000000 ] - [ 0.0050789100000000, 0.0012587500000000, -0.0027211000000000 ] - [ -0.0049681100000000, -0.0012773500000000, -0.0024763900000000 ] - [ 0.0029029600000000, -0.0156641500000000, 0.0032689200000000 ] - [ -0.0049708000000000, -0.0013911200000000, -0.0024192100000000 ] - [ -0.0042868000000000, 0.0011514200000000, 0.0022189600000000 ] - [ 0.0050534200000000, -0.0013763500000000, -0.0014679500000000 ] - [ 0.0047409300000000, -0.0016601900000000, -0.0019452000000000 ] - [ 0.0036479300000000, -0.0034471300000000, -0.0159391100000000 ] - [ 0.0050524800000000, -0.0011897000000000, -0.0027885900000000 ] - [ -0.0049705300000000, 0.0015073700000000, -0.0026888700000000 ] - [ -0.0051922500000000, 0.0008354000000000, -0.0032128600000000 ] - [ -0.0055639500000000, 0.0017789300000000, -0.0023911600000000 ] - [ -0.0054570600000000, 0.0011234000000000, -0.0021318600000000 ] - [ -0.0017317900000000, 0.0013461700000000, -0.0001858900000000 ] - [ -0.0016293700000000, 0.0016256400000000, 0.0003612400000000 ] - [ -0.0014266700000000, 0.0016702500000000, 0.0020409700000000 ] - [ -0.0014776800000000, 0.0014922400000000, 0.0005200900000000 ] - [ 0.0014389300000000, -0.0015372900000000, 0.0005699400000000 ] - [ 0.0014555600000000, -0.0012074900000000, 0.0005881700000000 ] - [ 0.0028714000000000, -0.0009407500000000, 0.0004585500000000 ] - [ 0.0018107400000000, -0.0015677900000000, 0.0004419700000000 ] - [ -0.0018467700000000, -0.0016460600000000, -0.0000971400000000 ] - [ -0.0017338400000000, -0.0013335500000000, 0.0003391300000000 ] - [ -0.0017445400000000, -0.0025139600000000, 0.0030445800000000 ] - [ -0.0016532700000000, -0.0014009700000000, 0.0005506600000000 ] - [ 0.0016290000000000, 0.0014251400000000, 0.0005307400000000 ] - [ 0.0029848300000000, 0.0045671000000000, 0.0000911400000000 ] - [ 0.0015484800000000, 0.0015660100000000, 0.0005004000000000 ] - [ 0.0007400600000000, 0.0004476700000000, 0.0000711500000000 ] - [ 0.0038913400000000, -0.0059970400000000, 0.0121103000000000 ] - [ 0.0012963100000000, -0.0039313600000000, 0.0103368200000000 ] - [ 0.0036504000000000, -0.0057282400000000, 0.0122910400000000 ] - [ 0.0033265700000000, -0.0065237600000000, 0.0106022700000000 ] - [ -0.0049213700000000, 0.0057419700000000, 0.0137134200000000 ] - [ -0.0037514000000000, 0.0060798200000000, 0.0124539400000000 ] - [ -0.0037304800000000, 0.0057644800000000, 0.0116448500000000 ] - [ -0.0039228900000000, 0.0060705900000000, 0.0118794000000000 ] - [ 0.0039367200000000, 0.0057339500000000, 0.0121326300000000 ] - [ 0.0046286500000000, 0.0073729200000000, 0.0116109500000000 ] - [ 0.0038426100000000, 0.0059868800000000, 0.0122639000000000 ] - [ 0.0035997600000000, 0.0055816500000000, 0.0121806300000000 ] - [ -0.0040362300000000, -0.0015308600000000, 0.0208725500000000 ] - [ -0.0036776600000000, -0.0059114900000000, 0.0125400800000000 ] - [ -0.0037766800000000, -0.0061004100000000, 0.0114881300000000 ] - [ -0.0039883300000000, -0.0060285600000000, 0.0116864000000000 ] - [ -0.0015430300000000, -0.0038417300000000, 0.0023695000000000 ] - [ -0.0011488700000000, -0.0040159600000000, 0.0010436100000000 ] - [ -0.0014481400000000, -0.0038086500000000, 0.0024564100000000 ] - [ -0.0029859800000000, -0.0028480200000000, 0.0041239800000000 ] - [ -0.0014190800000000, 0.0114532200000000, 0.0105841800000000 ] - [ 0.0014815300000000, 0.0038812800000000, 0.0024599600000000 ] - [ 0.0012111900000000, 0.0026650000000000, -0.0013039600000000 ] - [ 0.0014710400000000, 0.0040314900000000, 0.0023148300000000 ] - [ -0.0017596600000000, 0.0037732300000000, 0.0019723200000000 ] - [ -0.0017999700000000, 0.0045099000000000, 0.0015960000000000 ] - [ -0.0013245700000000, 0.0040397100000000, 0.0049396000000000 ] - [ -0.0014756000000000, 0.0038567500000000, 0.0029068000000000 ] - [ 0.0013259100000000, -0.0040756600000000, 0.0025407600000000 ] - [ 0.0011372800000000, -0.0036120800000000, 0.0028312900000000 ] - [ 0.0016509700000000, -0.0039576100000000, 0.0022112200000000 ] - [ 0.0024878600000000, -0.0043958800000000, 0.0018002900000000 ] - [ -0.0016880100000000, 0.0037545400000000, -0.0110500600000000 ] - [ -0.0019220200000000, 0.0032943600000000, -0.0096663800000000 ] - [ -0.0020384400000000, 0.0039983600000000, -0.0114674600000000 ] - [ -0.0014113600000000, 0.0033059400000000, -0.0128625100000000 ] - [ 0.0020989700000000, -0.0042824800000000, -0.0119915000000000 ] - [ 0.0018136300000000, -0.0035170600000000, -0.0114363100000000 ] - [ 0.0014513400000000, -0.0029546300000000, -0.0110032700000000 ] - [ 0.0017003400000000, -0.0035406300000000, -0.0108886300000000 ] - [ -0.0017362500000000, -0.0038117900000000, -0.0107105100000000 ] - [ -0.0014589000000000, -0.0029155100000000, -0.0103184800000000 ] - [ -0.0016873500000000, -0.0036556800000000, -0.0114509500000000 ] - [ -0.0017067100000000, -0.0037992400000000, -0.0116448000000000 ] - [ 0.0018523800000000, 0.0040473000000000, -0.0121053600000000 ] - [ 0.0018964700000000, 0.0040078200000000, -0.0116408600000000 ] - [ 0.0049260000000000, 0.0042924600000000, -0.0065192200000000 ] - [ 0.0015612200000000, 0.0035541400000000, -0.0108234100000000 ] - [ -0.0032540600000000, 0.0014992800000000, -0.0253928200000000 ] - [ -0.0021514900000000, -0.0001994300000000, -0.0010626700000000 ] - [ -0.0021552700000000, -0.0001420800000000, 0.0034692100000000 ] - [ -0.0020784400000000, -0.0002906400000000, -0.0004832000000000 ] - [ 0.0021371800000000, 0.0000202200000000, -0.0008466900000000 ] - [ -0.0042652000000000, -0.0034895700000000, -0.0000254000000000 ] - [ 0.0021012000000000, -0.0002287400000000, -0.0008447300000000 ] - [ 0.0039621600000000, 0.0008598300000000, -0.0000039700000000 ] - [ -0.0018083000000000, -0.0004089900000000, -0.0009081100000000 ] - [ -0.0022606200000000, -0.0001321900000000, -0.0013499100000000 ] - [ -0.0021844300000000, 0.0003610500000000, -0.0003148400000000 ] - [ -0.0020500800000000, -0.0002817500000000, 0.0000262600000000 ] - [ 0.0027493500000000, 0.0007577500000000, -0.0002163800000000 ] - [ 0.0032963800000000, -0.0023689600000000, -0.0000077900000000 ] - [ 0.0004260700000000, -0.0025185200000000, -0.0000058300000000 ] - [ 0.0006091800000000, 0.0026109100000000, -0.0002135900000000 ] - [ 0.0026282800000000, 0.0001862000000000, -0.0003613600000000 ] - [ 0.0026838800000000, -0.0000978200000000, 0.0006379100000000 ] - [ 0.0023273700000000, -0.0001940700000000, -0.0018481700000000 ] - [ 0.0021940700000000, 0.0004429800000000, -0.0028398800000000 ] - [ -0.0038800600000000, 0.0012476400000000, -0.0010717600000000 ] - [ -0.0027908300000000, -0.0006668300000000, -0.0006528000000000 ] - [ -0.0020898400000000, -0.0005124300000000, -0.0001582400000000 ] - [ -0.0025887500000000, 0.0001820100000000, -0.0005777100000000 ] - [ 0.0026168400000000, -0.0001277400000000, -0.0003862600000000 ] - [ 0.0025414700000000, -0.0000371800000000, 0.0000135500000000 ] - [ 0.0025464500000000, -0.0002088400000000, -0.0007649800000000 ] - [ 0.0030555700000000, 0.0002261000000000, -0.0011047500000000 ] - [ -0.0006780500000000, 0.0007283200000000, 0.0007231100000000 ] - [ -0.0026130100000000, -0.0000367600000000, -0.0006323500000000 ] - [ -0.0037780800000000, 0.0000226600000000, 0.0009364700000000 ] - [ -0.0025589200000000, -0.0000163700000000, -0.0005760800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0054343500000000, 0.0005446100000000, -0.0034480200000000 ] - [ 0.0049653000000000, 0.0013513200000000, -0.0026599000000000 ] - [ 0.0010024800000000, 0.0026736400000000, -0.0010843000000000 ] - [ 0.0050680000000000, 0.0013128500000000, -0.0021326200000000 ] - [ -0.0051753100000000, -0.0012944200000000, -0.0023760600000000 ] - [ -0.0129901300000000, 0.0129632600000000, -0.0080662900000000 ] - [ -0.0051737300000000, -0.0011800200000000, -0.0024336100000000 ] - [ -0.0058297300000000, -0.0037865600000000, -0.0070909500000000 ] - [ 0.0050992200000000, -0.0011926300000000, -0.0033812900000000 ] - [ 0.0054044300000000, -0.0009125000000000, -0.0029081500000000 ] - [ 0.0064849900000000, 0.0008248600000000, 0.0111150100000000 ] - [ 0.0050898400000000, -0.0013844500000000, -0.0020646400000000 ] - [ -0.0051745900000000, 0.0010669500000000, -0.0021676300000000 ] - [ -0.0049583900000000, 0.0017327400000000, -0.0016476700000000 ] - [ -0.0045797800000000, 0.0007968000000000, -0.0024570300000000 ] - [ -0.0046835100000000, 0.0014463200000000, -0.0027173000000000 ] - [ -0.0015566600000000, 0.0015479000000000, 0.0010622500000000 ] - [ -0.0016571900000000, 0.0012719200000000, 0.0005152400000000 ] - [ -0.0018622300000000, 0.0012304200000000, -0.0011672300000000 ] - [ -0.0018072700000000, 0.0014058600000000, 0.0003565000000000 ] - [ 0.0018487700000000, -0.0013577800000000, 0.0003073400000000 ] - [ 0.0018291900000000, -0.0016892500000000, 0.0002905600000000 ] - [ 0.0004157000000000, -0.0019545000000000, 0.0004182200000000 ] - [ 0.0014716700000000, -0.0013295900000000, 0.0004335400000000 ] - [ -0.0014347900000000, -0.0012530500000000, 0.0009765600000000 ] - [ -0.0015531200000000, -0.0015611400000000, 0.0005378600000000 ] - [ -0.0015567700000000, -0.0004149000000000, -0.0021532000000000 ] - [ -0.0016332700000000, -0.0014948800000000, 0.0003269800000000 ] - [ 0.0016561000000000, 0.0014723600000000, 0.0003459600000000 ] - [ 0.0003062800000000, -0.0016468100000000, 0.0007848600000000 ] - [ 0.0017374800000000, 0.0013310500000000, 0.0003761200000000 ] - [ 0.0025577600000000, 0.0024593300000000, 0.0008039100000000 ] - [ 0.0037436400000000, -0.0058569300000000, 0.0122634700000000 ] - [ 0.0063301500000000, -0.0079092500000000, 0.0140340400000000 ] - [ 0.0039876800000000, -0.0061264100000000, 0.0120799000000000 ] - [ 0.0043331900000000, -0.0053811000000000, 0.0137311400000000 ] - [ -0.0027292800000000, 0.0061134200000000, 0.0106736200000000 ] - [ -0.0038869900000000, 0.0057787700000000, 0.0119178500000000 ] - [ -0.0039046600000000, 0.0060940800000000, 0.0127235100000000 ] - [ -0.0037157100000000, 0.0057877700000000, 0.0124919400000000 ] - [ 0.0037026700000000, 0.0061234100000000, 0.0122403600000000 ] - [ 0.0030169600000000, 0.0044962700000000, 0.0127586800000000 ] - [ 0.0037940500000000, 0.0058697900000000, 0.0121025800000000 ] - [ 0.0040367500000000, 0.0062810500000000, 0.0121810100000000 ] - [ -0.0035447000000000, -0.0102152300000000, 0.0035633300000000 ] - [ -0.0039595800000000, -0.0059461300000000, 0.0118330800000000 ] - [ -0.0038617000000000, -0.0057578600000000, 0.0128841000000000 ] - [ -0.0036500300000000, -0.0058263400000000, 0.0126857100000000 ] - [ -0.0014378700000000, -0.0039410300000000, 0.0024086000000000 ] - [ -0.0018291100000000, -0.0037681300000000, 0.0037426500000000 ] - [ -0.0015319200000000, -0.0039737000000000, 0.0023214000000000 ] - [ -0.0000476500000000, -0.0049500900000000, 0.0006283600000000 ] - [ 0.0041856400000000, -0.0036899000000000, -0.0051719900000000 ] - [ 0.0014982800000000, 0.0039030100000000, 0.0023178000000000 ] - [ 0.0017763300000000, 0.0051525200000000, 0.0061385900000000 ] - [ 0.0015092100000000, 0.0037526100000000, 0.0024636900000000 ] - [ -0.0012235500000000, 0.0040048400000000, 0.0028103400000000 ] - [ -0.0011800700000000, 0.0032764000000000, 0.0031868700000000 ] - [ -0.0016746900000000, 0.0037400500000000, -0.0001610800000000 ] - [ -0.0015067800000000, 0.0039304400000000, 0.0018719700000000 ] - [ 0.0016512900000000, -0.0037064200000000, 0.0022394200000000 ] - [ 0.0018465800000000, -0.0041712900000000, 0.0019471500000000 ] - [ 0.0013282800000000, -0.0038270400000000, 0.0025643300000000 ] - [ 0.0004873900000000, -0.0033887700000000, 0.0029752800000000 ] - [ -0.0017835600000000, 0.0035778500000000, -0.0112939600000000 ] - [ -0.0015295300000000, 0.0040019900000000, -0.0126462100000000 ] - [ -0.0014350600000000, 0.0033335600000000, -0.0108794400000000 ] - [ -0.0020676800000000, 0.0040314500000000, -0.0094859200000000 ] - [ 0.0013748500000000, -0.0030534700000000, -0.0103575900000000 ] - [ 0.0016583300000000, -0.0038116300000000, -0.0109103200000000 ] - [ 0.0020030400000000, -0.0043759400000000, -0.0113613700000000 ] - [ 0.0017706500000000, -0.0037884900000000, -0.0114565900000000 ] - [ -0.0017357300000000, -0.0035177600000000, -0.0116306100000000 ] - [ -0.0020092200000000, -0.0044074900000000, -0.0120213400000000 ] - [ -0.0017853700000000, -0.0036755100000000, -0.0108969600000000 ] - [ -0.0017682000000000, -0.0035343700000000, -0.0107035600000000 ] - [ 0.0016130300000000, 0.0032777500000000, -0.0102418400000000 ] - [ 0.0015726000000000, 0.0033221200000000, -0.0107044600000000 ] - [ -0.0014175000000000, 0.0031261000000000, -0.0159262900000000 ] - [ 0.0019117000000000, 0.0037755000000000, -0.0115233400000000 ] - [ -0.0010044400000000, -0.0015166900000000, 0.0231929000000000 ] - [ -0.0021680600000000, 0.0000919500000000, -0.0005760000000000 ] - [ -0.0021550800000000, 0.0000466500000000, -0.0051355500000000 ] - [ -0.0022397500000000, 0.0001827100000000, -0.0011573600000000 ] - [ 0.0021819300000000, 0.0000832400000000, -0.0007936800000000 ] - [ 0.0085447000000000, 0.0035761100000000, -0.0016127800000000 ] - [ 0.0022180500000000, 0.0003322100000000, -0.0007926500000000 ] - [ 0.0003270300000000, -0.0007593600000000, -0.0015915500000000 ] - [ -0.0024882800000000, 0.0005022100000000, -0.0007365100000000 ] - [ -0.0020556600000000, 0.0002354100000000, -0.0002911400000000 ] - [ -0.0021325900000000, -0.0002517600000000, -0.0013229300000000 ] - [ -0.0022674600000000, 0.0003858800000000, -0.0016643100000000 ] - [ 0.0015655600000000, -0.0008681000000000, -0.0014346400000000 ] - [ 0.0010183800000000, 0.0022613600000000, -0.0016430400000000 ] - [ 0.0038883400000000, 0.0024122300000000, -0.0016415900000000 ] - [ 0.0037119900000000, -0.0027236300000000, -0.0014322900000000 ] - [ 0.0025785100000000, -0.0000351000000000, -0.0008344700000000 ] - [ 0.0025228900000000, 0.0002425100000000, -0.0018328000000000 ] - [ 0.0028726100000000, 0.0003343800000000, 0.0006550300000000 ] - [ 0.0030054600000000, -0.0002829800000000, 0.0016437300000000 ] - [ -0.0013320500000000, -0.0013919600000000, -0.0001352100000000 ] - [ -0.0024172100000000, 0.0005161100000000, -0.0005438600000000 ] - [ -0.0031233000000000, 0.0003672000000000, -0.0010231600000000 ] - [ -0.0026194200000000, -0.0003305300000000, -0.0006179800000000 ] - [ 0.0025900400000000, -0.0000209100000000, -0.0008096200000000 ] - [ 0.0026655500000000, -0.0001108900000000, -0.0012081600000000 ] - [ 0.0026614200000000, 0.0000596800000000, -0.0004310300000000 ] - [ 0.0021617200000000, -0.0003682200000000, -0.0000924800000000 ] - [ -0.0045122500000000, -0.0005761500000000, -0.0019155900000000 ] - [ -0.0025943900000000, 0.0001836900000000, -0.0005638100000000 ] - [ -0.0014172600000000, 0.0001292300000000, -0.0021402500000000 ] - [ -0.0026482700000000, 0.0001633800000000, -0.0006201700000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0078535900000000, 0.0037322400000000, -0.0024403700000000 ] - [ 0.0071476900000000, -0.0021644200000000, -0.0031213500000000 ] - [ 0.0049889300000000, 0.0014418400000000, -0.0024234200000000 ] - [ 0.0049314600000000, 0.0011050500000000, -0.0023674100000000 ] - [ -0.0086288100000000, -0.0031811600000000, -0.0045576000000000 ] - [ -0.0051239900000000, -0.0013111700000000, -0.0024465000000000 ] - [ -0.0092466100000000, -0.0029765900000000, 0.0004257900000000 ] - [ -0.0049886900000000, -0.0013201500000000, -0.0024894800000000 ] - [ 0.0087176000000000, -0.0053836300000000, -0.0030137000000000 ] - [ 0.0050506600000000, -0.0012072700000000, -0.0023460300000000 ] - [ 0.0052576400000000, -0.0014628400000000, -0.0024382900000000 ] - [ 0.0051018600000000, -0.0011830600000000, -0.0024225300000000 ] - [ -0.0043092200000000, 0.0013691700000000, -0.0017571500000000 ] - [ -0.0050171500000000, 0.0012617300000000, -0.0023949900000000 ] - [ -0.0044619500000000, 0.0014748900000000, -0.0032071500000000 ] - [ -0.0050713500000000, 0.0012629700000000, -0.0024367000000000 ] - [ -0.0025293700000000, 0.0020618900000000, 0.0004528300000000 ] - [ -0.0016891500000000, 0.0013960500000000, 0.0004357700000000 ] - [ -0.0017736600000000, 0.0014018000000000, 0.0004024700000000 ] - [ -0.0016661500000000, 0.0013883900000000, 0.0004251200000000 ] - [ 0.0010117200000000, -0.0015031900000000, 0.0003638100000000 ] - [ 0.0015605700000000, -0.0014246000000000, 0.0004213900000000 ] - [ 0.0011387300000000, -0.0014459200000000, 0.0006416700000000 ] - [ 0.0015751900000000, -0.0014087500000000, 0.0004591800000000 ] - [ -0.0017536800000000, -0.0014064900000000, 0.0004467900000000 ] - [ -0.0010498600000000, -0.0008750300000000, 0.0005978300000000 ] - [ -0.0015926000000000, -0.0015312200000000, 0.0004424500000000 ] - [ -0.0014963200000000, -0.0014617200000000, 0.0004510000000000 ] - [ 0.0028122900000000, 0.0025185300000000, 0.0004676100000000 ] - [ 0.0016790200000000, 0.0014673600000000, 0.0004123800000000 ] - [ 0.0029546900000000, 0.0024383900000000, 0.0000487800000000 ] - [ 0.0016370300000000, 0.0014891900000000, 0.0004561600000000 ] - [ 0.0078639800000000, -0.0028314400000000, 0.0116227000000000 ] - [ 0.0038414900000000, -0.0058720400000000, 0.0121842700000000 ] - [ 0.0045063300000000, -0.0056796000000000, 0.0113338100000000 ] - [ 0.0038774700000000, -0.0058664400000000, 0.0121946500000000 ] - [ -0.0038890900000000, 0.0058525000000000, 0.0120977100000000 ] - [ -0.0038503900000000, 0.0060851900000000, 0.0120761600000000 ] - [ -0.0046707600000000, 0.0059914100000000, 0.0121937000000000 ] - [ -0.0042370900000000, 0.0062966900000000, 0.0123801900000000 ] - [ 0.0034265700000000, 0.0058769800000000, 0.0115861200000000 ] - [ 0.0037812000000000, 0.0060166400000000, 0.0121502700000000 ] - [ 0.0036599700000000, 0.0059592300000000, 0.0123033600000000 ] - [ 0.0038407500000000, 0.0059752100000000, 0.0121714200000000 ] - [ -0.0037695500000000, -0.0058312500000000, 0.0122747700000000 ] - [ -0.0038073700000000, -0.0059788500000000, 0.0121974900000000 ] - [ -0.0017907400000000, -0.0076513300000000, 0.0145095600000000 ] - [ -0.0037455100000000, -0.0057916100000000, 0.0122706900000000 ] - [ -0.0009741000000000, -0.0039743500000000, 0.0027096200000000 ] - [ -0.0011311500000000, -0.0045511600000000, 0.0023639100000000 ] - [ -0.0014822400000000, -0.0037519700000000, 0.0024162100000000 ] - [ -0.0013827400000000, -0.0039104100000000, 0.0023962000000000 ] - [ 0.0016121100000000, 0.0039485700000000, 0.0023833000000000 ] - [ 0.0022419600000000, 0.0039569400000000, 0.0025543800000000 ] - [ 0.0016753000000000, 0.0039723000000000, 0.0022287900000000 ] - [ 0.0024124900000000, 0.0038691500000000, 0.0021069500000000 ] - [ -0.0031924700000000, 0.0047608300000000, 0.0027277900000000 ] - [ -0.0015750600000000, 0.0038921600000000, 0.0023455900000000 ] - [ -0.0016958400000000, 0.0040346000000000, 0.0021026100000000 ] - [ -0.0015380400000000, 0.0038740200000000, 0.0023957500000000 ] - [ 0.0008852000000000, -0.0039127000000000, 0.0024542300000000 ] - [ 0.0013824500000000, -0.0038823100000000, 0.0023747200000000 ] - [ 0.0009894200000000, -0.0040244000000000, 0.0025154100000000 ] - [ 0.0013837200000000, -0.0038500200000000, 0.0024511900000000 ] - [ -0.0010482700000000, 0.0038700200000000, -0.0105287100000000 ] - [ -0.0016741500000000, 0.0037113800000000, -0.0111754800000000 ] - [ 0.0045240100000000, 0.0079078200000000, -0.0093845100000000 ] - [ -0.0016777400000000, 0.0035602000000000, -0.0110434900000000 ] - [ 0.0011149300000000, -0.0038364500000000, -0.0111835900000000 ] - [ 0.0011552100000000, -0.0031211900000000, -0.0113049000000000 ] - [ 0.0016614500000000, -0.0037882900000000, -0.0110692200000000 ] - [ 0.0017220100000000, -0.0035815900000000, -0.0111306100000000 ] - [ -0.0020393100000000, -0.0037918500000000, -0.0113187700000000 ] - [ -0.0017591300000000, -0.0036517100000000, -0.0111740400000000 ] - [ -0.0021407900000000, -0.0039134100000000, -0.0106314600000000 ] - [ -0.0017545400000000, -0.0036073800000000, -0.0111521600000000 ] - [ 0.0027086800000000, 0.0026222300000000, -0.0121269100000000 ] - [ 0.0017206600000000, 0.0036148800000000, -0.0112213200000000 ] - [ 0.0017442000000000, 0.0037123800000000, -0.0112548500000000 ] - [ 0.0017596900000000, 0.0036011300000000, -0.0112158000000000 ] - [ -0.0023821900000000, -0.0001950000000000, -0.0007932900000000 ] - [ -0.0023656400000000, 0.0001347900000000, -0.0007370900000000 ] - [ -0.0041905900000000, -0.0004511500000000, -0.0010899500000000 ] - [ -0.0040729300000000, 0.0006810600000000, -0.0012225700000000 ] - [ 0.0029248800000000, -0.0003727700000000, 0.0004488800000000 ] - [ 0.0021259200000000, 0.0000587800000000, -0.0006320300000000 ] - [ 0.0025245700000000, -0.0004677600000000, -0.0013310400000000 ] - [ 0.0020804900000000, 0.0000174700000000, -0.0008327000000000 ] - [ -0.0018295000000000, 0.0000641900000000, -0.0008825600000000 ] - [ -0.0020639800000000, -0.0000233400000000, -0.0008049100000000 ] - [ -0.0005436800000000, -0.0004435300000000, -0.0003709600000000 ] - [ -0.0019274200000000, -0.0002354500000000, -0.0008758600000000 ] - [ 0.0032625500000000, 0.0000184200000000, -0.0027453500000000 ] - [ 0.0022232900000000, -0.0000829900000000, -0.0008096800000000 ] - [ 0.0029814600000000, -0.0000469500000000, 0.0003622700000000 ] - [ 0.0021866600000000, -0.0000741800000000, -0.0008629500000000 ] - [ -0.0135264500000000, -0.0000992900000000, -0.0026800000000000 ] - [ 0.0025173500000000, 0.0000407900000000, -0.0005944600000000 ] - [ 0.0022291600000000, 0.0000890600000000, -0.0005655300000000 ] - [ 0.0025826600000000, 0.0000606100000000, -0.0005911600000000 ] - [ -0.0023075000000000, 0.0002716900000000, -0.0000049300000000 ] - [ -0.0026508500000000, -0.0001618900000000, -0.0004663600000000 ] - [ -0.0023076200000000, 0.0002726000000000, -0.0011880500000000 ] - [ -0.0026509500000000, -0.0001029700000000, -0.0007022300000000 ] - [ 0.0031086200000000, 0.0001052900000000, -0.0005649300000000 ] - [ 0.0027149400000000, -0.0000995800000000, -0.0005897300000000 ] - [ 0.0026965900000000, -0.0000545500000000, -0.0005998800000000 ] - [ 0.0026294200000000, -0.0000721600000000, -0.0005932000000000 ] - [ -0.0024102600000000, -0.0002543500000000, -0.0009100800000000 ] - [ -0.0024172600000000, 0.0003778600000000, -0.0007718900000000 ] - [ -0.0024170200000000, -0.0002628000000000, -0.0002629800000000 ] - [ -0.0024099700000000, 0.0004351400000000, -0.0003808500000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0022740600000000, -0.0011728700000000, -0.0024137700000000 ] - [ 0.0029749800000000, 0.0047628100000000, -0.0017261200000000 ] - [ 0.0051575000000000, 0.0011308600000000, -0.0024280800000000 ] - [ 0.0052154000000000, 0.0014665300000000, -0.0024854200000000 ] - [ -0.0015096000000000, 0.0005997200000000, -0.0002738500000000 ] - [ -0.0050192700000000, -0.0012600100000000, -0.0024057500000000 ] - [ -0.0008947500000000, 0.0003940200000000, -0.0052970100000000 ] - [ -0.0051555400000000, -0.0012511600000000, -0.0023607600000000 ] - [ 0.0014331400000000, 0.0027302100000000, -0.0018396300000000 ] - [ 0.0050950500000000, -0.0013665500000000, -0.0025068500000000 ] - [ 0.0048866500000000, -0.0011117700000000, -0.0024133700000000 ] - [ 0.0050442200000000, -0.0013919300000000, -0.0024288600000000 ] - [ -0.0058405900000000, 0.0012028400000000, -0.0031067400000000 ] - [ -0.0051298300000000, 0.0013097000000000, -0.0024576600000000 ] - [ -0.0056891500000000, 0.0010951700000000, -0.0016298800000000 ] - [ -0.0050753700000000, 0.0013088200000000, -0.0024149500000000 ] - [ -0.0007454700000000, 0.0008415800000000, 0.0004247100000000 ] - [ -0.0015961500000000, 0.0015016500000000, 0.0004423300000000 ] - [ -0.0015103600000000, 0.0014968300000000, 0.0004759300000000 ] - [ -0.0016188200000000, 0.0015098200000000, 0.0004528200000000 ] - [ 0.0022783600000000, -0.0013961800000000, 0.0005177600000000 ] - [ 0.0017252800000000, -0.0014723000000000, 0.0004569100000000 ] - [ 0.0021530400000000, -0.0014533200000000, 0.0002335100000000 ] - [ 0.0017115600000000, -0.0014880100000000, 0.0004191400000000 ] - [ -0.0015314900000000, -0.0015116900000000, 0.0004306100000000 ] - [ -0.0022378700000000, -0.0020273100000000, 0.0002796000000000 ] - [ -0.0016938700000000, -0.0013644900000000, 0.0004361500000000 ] - [ -0.0017899400000000, -0.0014349500000000, 0.0004277900000000 ] - [ 0.0004668100000000, 0.0003812600000000, 0.0004096800000000 ] - [ 0.0016048700000000, 0.0014299600000000, 0.0004664100000000 ] - [ 0.0003239700000000, 0.0004605400000000, 0.0008305500000000 ] - [ 0.0016477500000000, 0.0014079900000000, 0.0004215600000000 ] - [ -0.0001710800000000, -0.0089297800000000, 0.0126781900000000 ] - [ 0.0037945300000000, -0.0059853600000000, 0.0121893600000000 ] - [ 0.0031304400000000, -0.0061804800000000, 0.0130418700000000 ] - [ 0.0037585900000000, -0.0059911700000000, 0.0121777700000000 ] - [ -0.0037484700000000, 0.0060044400000000, 0.0122755700000000 ] - [ -0.0037876000000000, 0.0057709900000000, 0.0122978500000000 ] - [ -0.0029677800000000, 0.0058719800000000, 0.0121768500000000 ] - [ -0.0033982400000000, 0.0055573300000000, 0.0119914200000000 ] - [ 0.0042124900000000, 0.0059803700000000, 0.0127976600000000 ] - [ 0.0038577200000000, 0.0058405400000000, 0.0122230700000000 ] - [ 0.0039773600000000, 0.0058970100000000, 0.0120668100000000 ] - [ 0.0037980600000000, 0.0058820200000000, 0.0122011200000000 ] - [ -0.0038676400000000, -0.0060242800000000, 0.0120993900000000 ] - [ -0.0038310300000000, -0.0058772300000000, 0.0121752500000000 ] - [ -0.0057940400000000, -0.0042846100000000, 0.0099166300000000 ] - [ -0.0038934900000000, -0.0060664600000000, 0.0121012800000000 ] - [ -0.0020182400000000, -0.0037678700000000, 0.0020634300000000 ] - [ -0.0018519300000000, -0.0032262200000000, 0.0024155800000000 ] - [ -0.0014989900000000, -0.0040300800000000, 0.0023610900000000 ] - [ -0.0015981300000000, -0.0038722800000000, 0.0023821100000000 ] - [ 0.0013675100000000, 0.0038345400000000, 0.0023966700000000 ] - [ 0.0007358900000000, 0.0038263200000000, 0.0022277700000000 ] - [ 0.0013045600000000, 0.0038111900000000, 0.0025508700000000 ] - [ 0.0005675600000000, 0.0039137500000000, 0.0026699400000000 ] - [ 0.0002061800000000, 0.0030434400000000, 0.0020551400000000 ] - [ -0.0014044100000000, 0.0038909200000000, 0.0024338800000000 ] - [ -0.0012828100000000, 0.0037489000000000, 0.0026763900000000 ] - [ -0.0014419700000000, 0.0039094100000000, 0.0023830700000000 ] - [ 0.0020969000000000, -0.0038677200000000, 0.0023280000000000 ] - [ 0.0015973100000000, -0.0039003500000000, 0.0024048000000000 ] - [ 0.0019950200000000, -0.0037554900000000, 0.0022600400000000 ] - [ 0.0015964900000000, -0.0039329200000000, 0.0023276700000000 ] - [ -0.0024248700000000, 0.0034570800000000, -0.0118174200000000 ] - [ -0.0017993000000000, 0.0036181400000000, -0.0111684300000000 ] - [ -0.0079089900000000, -0.0004367600000000, -0.0128537000000000 ] - [ -0.0017957900000000, 0.0037711400000000, -0.0113019000000000 ] - [ 0.0023573100000000, -0.0034903500000000, -0.0111581800000000 ] - [ 0.0023188400000000, -0.0042107600000000, -0.0110380200000000 ] - [ 0.0018104600000000, -0.0035412400000000, -0.0112751400000000 ] - [ 0.0017491700000000, -0.0037476700000000, -0.0112130800000000 ] - [ -0.0014317800000000, -0.0035372500000000, -0.0110224500000000 ] - [ -0.0017113000000000, -0.0036776100000000, -0.0111697300000000 ] - [ -0.0013282200000000, -0.0034154100000000, -0.0117251800000000 ] - [ -0.0017164700000000, -0.0037224800000000, -0.0111923300000000 ] - [ 0.0008048300000000, 0.0046558300000000, -0.0102499300000000 ] - [ 0.0017503800000000, 0.0037159200000000, -0.0111216500000000 ] - [ 0.0017283200000000, 0.0036194200000000, -0.0110905600000000 ] - [ 0.0017113100000000, 0.0037296000000000, -0.0111284600000000 ] - [ -0.0019364300000000, 0.0000913600000000, -0.0008445900000000 ] - [ -0.0019535000000000, -0.0002397100000000, -0.0009011100000000 ] - [ -0.0001132600000000, 0.0003527300000000, -0.0005469600000000 ] - [ -0.0002368900000000, -0.0007926400000000, -0.0004135900000000 ] - [ 0.0013980200000000, 0.0004768900000000, -0.0021019200000000 ] - [ 0.0021955700000000, 0.0000431200000000, -0.0010074400000000 ] - [ 0.0018026300000000, 0.0005710200000000, -0.0002997500000000 ] - [ 0.0022402100000000, 0.0000845400000000, -0.0008033200000000 ] - [ -0.0024904900000000, 0.0000378300000000, -0.0007590400000000 ] - [ -0.0022581900000000, 0.0001253500000000, -0.0008329200000000 ] - [ -0.0037714400000000, 0.0005323500000000, -0.0012658300000000 ] - [ -0.0023942400000000, 0.0003403200000000, -0.0007617400000000 ] - [ 0.0010486700000000, -0.0001246100000000, 0.0010891500000000 ] - [ 0.0020976500000000, -0.0000214200000000, -0.0008288600000000 ] - [ 0.0013311500000000, -0.0000596800000000, -0.0019990400000000 ] - [ 0.0021337900000000, -0.0000305800000000, -0.0007741500000000 ] - [ 0.0185182900000000, 0.0001995700000000, 0.0014312100000000 ] - [ 0.0026912300000000, 0.0001070000000000, -0.0006006500000000 ] - [ 0.0029772000000000, 0.0000599200000000, -0.0006292800000000 ] - [ 0.0026248500000000, 0.0000870800000000, -0.0006037700000000 ] - [ -0.0028979200000000, -0.0004208500000000, -0.0011955700000000 ] - [ -0.0025559900000000, 0.0000144600000000, -0.0007295800000000 ] - [ -0.0028980700000000, -0.0004216400000000, -0.0000011800000000 ] - [ -0.0025561200000000, -0.0000447700000000, -0.0004912100000000 ] - [ 0.0020971900000000, -0.0002495500000000, -0.0006301100000000 ] - [ 0.0024910100000000, -0.0000495900000000, -0.0006054300000000 ] - [ 0.0025100500000000, -0.0000923500000000, -0.0005951600000000 ] - [ 0.0025770100000000, -0.0000756500000000, -0.0006014700000000 ] - [ -0.0027989800000000, 0.0004063700000000, -0.0002792500000000 ] - [ -0.0027918900000000, -0.0002354400000000, -0.0004198700000000 ] - [ -0.0027916100000000, 0.0004147800000000, -0.0009374500000000 ] - [ -0.0027987300000000, -0.0002924700000000, -0.0008172400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0081767300000000, 0.0051957700000000, -0.0023484700000000 ] - [ 0.0027562200000000, 0.0052534100000000, -0.0018032000000000 ] - [ 0.0048940500000000, 0.0013248000000000, -0.0024338200000000 ] - [ 0.0050884800000000, 0.0012713900000000, -0.0024394800000000 ] - [ -0.0078729400000000, -0.0014464700000000, -0.0063580500000000 ] - [ -0.0050268400000000, -0.0010508800000000, -0.0022282200000000 ] - [ -0.0081123400000000, -0.0008897500000000, 0.0025363100000000 ] - [ -0.0051092800000000, -0.0007727800000000, -0.0026906700000000 ] - [ -0.0018643200000000, -0.0005464200000000, -0.0014816000000000 ] - [ 0.0053268100000000, -0.0009403400000000, -0.0025670200000000 ] - [ 0.0045601100000000, -0.0016615700000000, -0.0023947700000000 ] - [ 0.0051436800000000, -0.0010328200000000, -0.0024257400000000 ] - [ -0.0052395200000000, 0.0013198400000000, -0.0022084500000000 ] - [ -0.0050592000000000, 0.0015264600000000, -0.0022986800000000 ] - [ -0.0051179000000000, 0.0009903900000000, -0.0027208800000000 ] - [ -0.0050686000000000, 0.0015645200000000, -0.0023796200000000 ] - [ 0.0003474000000000, 0.0010590300000000, 0.0003216300000000 ] - [ -0.0018405200000000, 0.0010748300000000, 0.0004305700000000 ] - [ -0.0014031800000000, 0.0018599700000000, 0.0004697400000000 ] - [ -0.0017949500000000, 0.0011174000000000, 0.0004154700000000 ] - [ 0.0020444700000000, -0.0008629000000000, 0.0003108200000000 ] - [ 0.0015690300000000, -0.0018262300000000, 0.0004081600000000 ] - [ 0.0017561800000000, -0.0008885200000000, 0.0004815600000000 ] - [ 0.0016045600000000, -0.0018247200000000, 0.0004938100000000 ] - [ -0.0010574400000000, -0.0025234200000000, 0.0004500400000000 ] - [ -0.0010475100000000, -0.0023221700000000, 0.0004302200000000 ] - [ -0.0015667600000000, -0.0014532000000000, 0.0004433600000000 ] - [ -0.0015404200000000, -0.0015421500000000, 0.0004699000000000 ] - [ 0.0021025300000000, 0.0022490300000000, 0.0006178800000000 ] - [ 0.0016738100000000, 0.0011850300000000, 0.0004043200000000 ] - [ 0.0022991200000000, 0.0023464800000000, -0.0001534800000000 ] - [ 0.0015636700000000, 0.0011282800000000, 0.0004721900000000 ] - [ 0.0065899300000000, -0.0032742100000000, 0.0129375500000000 ] - [ 0.0038922200000000, -0.0064662700000000, 0.0119466600000000 ] - [ 0.0037941700000000, -0.0054950200000000, 0.0108754000000000 ] - [ 0.0038453300000000, -0.0063203200000000, 0.0123009100000000 ] - [ -0.0038850100000000, 0.0059261300000000, 0.0120701400000000 ] - [ -0.0037200000000000, 0.0057608600000000, 0.0122868000000000 ] - [ -0.0045595000000000, 0.0053678500000000, 0.0126877500000000 ] - [ -0.0031715300000000, 0.0054591300000000, 0.0118665200000000 ] - [ 0.0040125300000000, 0.0062626100000000, 0.0120187900000000 ] - [ 0.0037821100000000, 0.0055636900000000, 0.0121109600000000 ] - [ 0.0039498100000000, 0.0065108900000000, 0.0121672800000000 ] - [ 0.0037711300000000, 0.0055516100000000, 0.0122494300000000 ] - [ -0.0036587000000000, -0.0055841300000000, 0.0121826800000000 ] - [ -0.0038157200000000, -0.0062105600000000, 0.0122086400000000 ] - [ -0.0038601800000000, -0.0041887200000000, 0.0097170100000000 ] - [ -0.0041114700000000, -0.0066307500000000, 0.0120243100000000 ] - [ -0.0027039000000000, -0.0047080800000000, 0.0023759200000000 ] - [ -0.0021372900000000, -0.0049581400000000, 0.0019165400000000 ] - [ -0.0014433800000000, -0.0038790600000000, 0.0024261200000000 ] - [ -0.0014928000000000, -0.0039047100000000, 0.0024304900000000 ] - [ 0.0014516800000000, 0.0036230100000000, 0.0022299800000000 ] - [ 0.0020928700000000, 0.0037287100000000, 0.0029975400000000 ] - [ 0.0013294600000000, 0.0033188800000000, 0.0027536800000000 ] - [ 0.0023375600000000, 0.0036522200000000, 0.0018023900000000 ] - [ -0.0004855700000000, 0.0051967300000000, 0.0019311900000000 ] - [ -0.0014698200000000, 0.0035140100000000, 0.0025538500000000 ] - [ -0.0015188100000000, 0.0042810400000000, 0.0022411000000000 ] - [ -0.0014542800000000, 0.0036238000000000, 0.0024842900000000 ] - [ 0.0011748500000000, -0.0034873400000000, 0.0024344900000000 ] - [ 0.0015579500000000, -0.0043587900000000, 0.0022794800000000 ] - [ 0.0012660200000000, -0.0033135600000000, 0.0026505800000000 ] - [ 0.0015804400000000, -0.0043553000000000, 0.0021976500000000 ] - [ -0.0016533100000000, 0.0040621900000000, -0.0100359000000000 ] - [ -0.0017787900000000, 0.0033993600000000, -0.0112902500000000 ] - [ 0.0029798500000000, 0.0067861600000000, -0.0110736900000000 ] - [ -0.0015836200000000, 0.0029570900000000, -0.0107795100000000 ] - [ 0.0010857800000000, -0.0041902300000000, -0.0117126200000000 ] - [ 0.0024172000000000, -0.0043220200000000, -0.0108599000000000 ] - [ 0.0017342300000000, -0.0037547400000000, -0.0110554300000000 ] - [ 0.0017653600000000, -0.0037445700000000, -0.0112415200000000 ] - [ -0.0015391800000000, -0.0031276500000000, -0.0110729900000000 ] - [ -0.0018271300000000, -0.0040183000000000, -0.0112728600000000 ] - [ -0.0015978200000000, -0.0033200700000000, -0.0109141300000000 ] - [ -0.0017575200000000, -0.0040526600000000, -0.0111838300000000 ] - [ 0.0030503500000000, 0.0048192900000000, -0.0104078400000000 ] - [ 0.0015204900000000, 0.0031015600000000, -0.0109830200000000 ] - [ 0.0020385900000000, 0.0041155100000000, -0.0112294700000000 ] - [ 0.0017080200000000, 0.0033204500000000, -0.0111599400000000 ] - [ -0.0022156700000000, -0.0000682800000000, -0.0007091000000000 ] - [ -0.0021901400000000, 0.0004642300000000, -0.0009901300000000 ] - [ -0.0022759700000000, 0.0036740400000000, -0.0010821600000000 ] - [ -0.0020154400000000, 0.0046607100000000, -0.0004526700000000 ] - [ 0.0011982100000000, -0.0005435000000000, -0.0021450200000000 ] - [ 0.0023113200000000, 0.0006962900000000, -0.0002283800000000 ] - [ 0.0013247000000000, -0.0002358300000000, -0.0003791600000000 ] - [ 0.0024547300000000, 0.0006734100000000, -0.0010747200000000 ] - [ -0.0023120000000000, -0.0005336900000000, -0.0008566200000000 ] - [ -0.0020854300000000, 0.0005573400000000, -0.0007665900000000 ] - [ -0.0026740800000000, -0.0010242800000000, -0.0011161300000000 ] - [ -0.0022591400000000, 0.0009163400000000, -0.0006854900000000 ] - [ 0.0023019500000000, -0.0034851300000000, -0.0001681700000000 ] - [ 0.0021146300000000, 0.0008502400000000, -0.0009299200000000 ] - [ 0.0024562200000000, -0.0028500900000000, -0.0008713300000000 ] - [ 0.0020593400000000, 0.0008540200000000, -0.0009083800000000 ] - [ 0.0023543300000000, -0.0190259100000000, -0.0010450900000000 ] - [ 0.0025703200000000, 0.0006943400000000, -0.0005906200000000 ] - [ 0.0026157000000000, -0.0005805800000000, -0.0005529700000000 ] - [ 0.0025902800000000, 0.0004014000000000, -0.0005970400000000 ] - [ -0.0022565600000000, -0.0004230200000000, 0.0002556400000000 ] - [ -0.0026323700000000, 0.0003363400000000, -0.0007894300000000 ] - [ -0.0022574500000000, -0.0004230100000000, -0.0014284100000000 ] - [ -0.0026915900000000, 0.0003363100000000, -0.0004293900000000 ] - [ 0.0024262500000000, -0.0005606500000000, -0.0006128100000000 ] - [ 0.0026283100000000, 0.0005035600000000, -0.0006139500000000 ] - [ 0.0025847500000000, -0.0002137100000000, -0.0005770200000000 ] - [ 0.0026016700000000, 0.0001118900000000, -0.0005971500000000 ] - [ -0.0029664900000000, 0.0007925600000000, 0.0003730600000000 ] - [ -0.0022650300000000, 0.0007662300000000, -0.0010121000000000 ] - [ -0.0029095000000000, 0.0007666800000000, -0.0015576700000000 ] - [ -0.0022736100000000, 0.0007918800000000, -0.0001681700000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0019398800000000, -0.0026762900000000, -0.0025030800000000 ] - [ 0.0073717500000000, -0.0026474100000000, -0.0030508700000000 ] - [ 0.0052519400000000, 0.0012492500000000, -0.0024180400000000 ] - [ 0.0050585200000000, 0.0012975900000000, -0.0024131800000000 ] - [ -0.0022986600000000, -0.0011488600000000, 0.0014891600000000 ] - [ -0.0051188100000000, -0.0015225000000000, -0.0026246500000000 ] - [ -0.0020548000000000, -0.0017052900000000, -0.0073664000000000 ] - [ -0.0050359100000000, -0.0018022500000000, -0.0021586400000000 ] - [ 0.0120728800000000, -0.0020378700000000, -0.0033693100000000 ] - [ 0.0048206600000000, -0.0016345200000000, -0.0022856600000000 ] - [ 0.0055873700000000, -0.0009124200000000, -0.0024571100000000 ] - [ 0.0050021600000000, -0.0015425300000000, -0.0024256300000000 ] - [ -0.0049022900000000, 0.0012534900000000, -0.0026378300000000 ] - [ -0.0050861600000000, 0.0010442700000000, -0.0025541300000000 ] - [ -0.0050235400000000, 0.0015847200000000, -0.0021364800000000 ] - [ -0.0050771500000000, 0.0010066500000000, -0.0024720100000000 ] - [ -0.0036419600000000, 0.0018418000000000, 0.0005561800000000 ] - [ -0.0014450400000000, 0.0018241500000000, 0.0004478000000000 ] - [ -0.0018828300000000, 0.0010356500000000, 0.0004091000000000 ] - [ -0.0014900500000000, 0.0017811300000000, 0.0004632700000000 ] - [ 0.0012369800000000, -0.0020349000000000, 0.0005675400000000 ] - [ 0.0017160000000000, -0.0010690800000000, 0.0004710200000000 ] - [ 0.0015256900000000, -0.0020092100000000, 0.0003987200000000 ] - [ 0.0016812800000000, -0.0010705100000000, 0.0003846900000000 ] - [ -0.0022801100000000, -0.0003948900000000, 0.0004287100000000 ] - [ -0.0022317000000000, -0.0005721800000000, 0.0004499000000000 ] - [ -0.0017189800000000, -0.0014428300000000, 0.0004358100000000 ] - [ -0.0017449400000000, -0.0013527300000000, 0.0004091500000000 ] - [ 0.0011875100000000, 0.0006692900000000, 0.0002429500000000 ] - [ 0.0016113000000000, 0.0017127600000000, 0.0004746000000000 ] - [ 0.0009864700000000, 0.0005757100000000, 0.0010487500000000 ] - [ 0.0017228000000000, 0.0017695500000000, 0.0004058300000000 ] - [ 0.0011332200000000, -0.0085017500000000, 0.0113752000000000 ] - [ 0.0037445900000000, -0.0053880400000000, 0.0124274200000000 ] - [ 0.0038529900000000, -0.0063591900000000, 0.0134953300000000 ] - [ 0.0037915500000000, -0.0055355700000000, 0.0120705700000000 ] - [ -0.0037525900000000, 0.0059300900000000, 0.0123029100000000 ] - [ -0.0039188300000000, 0.0060973000000000, 0.0120864200000000 ] - [ -0.0030725000000000, 0.0064923600000000, 0.0116816700000000 ] - [ -0.0044658400000000, 0.0063973600000000, 0.0125052900000000 ] - [ 0.0036232000000000, 0.0055932300000000, 0.0123505900000000 ] - [ 0.0038559000000000, 0.0062951200000000, 0.0122618900000000 ] - [ 0.0036868600000000, 0.0053437900000000, 0.0122052500000000 ] - [ 0.0038668100000000, 0.0063066300000000, 0.0121222400000000 ] - [ -0.0039794000000000, -0.0062736700000000, 0.0121914100000000 ] - [ -0.0038221800000000, -0.0056442200000000, 0.0121642300000000 ] - [ -0.0037129400000000, -0.0077515000000000, 0.0147283300000000 ] - [ -0.0035294000000000, -0.0052274100000000, 0.0123463300000000 ] - [ -0.0003435800000000, -0.0030312700000000, 0.0024067900000000 ] - [ -0.0008363500000000, -0.0028255400000000, 0.0028636500000000 ] - [ -0.0015369400000000, -0.0039006900000000, 0.0023529900000000 ] - [ -0.0014860500000000, -0.0038798600000000, 0.0023483800000000 ] - [ 0.0015272400000000, 0.0041627900000000, 0.0025507600000000 ] - [ 0.0008871300000000, 0.0040608200000000, 0.0017841800000000 ] - [ 0.0016502300000000, 0.0044688600000000, 0.0020234600000000 ] - [ 0.0006407000000000, 0.0041364200000000, 0.0029726500000000 ] - [ -0.0024947800000000, 0.0025774400000000, 0.0028493900000000 ] - [ -0.0015095500000000, 0.0042720600000000, 0.0022254900000000 ] - [ -0.0014608800000000, 0.0035038400000000, 0.0025364600000000 ] - [ -0.0015254600000000, 0.0041625100000000, 0.0022937900000000 ] - [ 0.0018026200000000, -0.0042980100000000, 0.0023435600000000 ] - [ 0.0014202100000000, -0.0034230700000000, 0.0025008000000000 ] - [ 0.0017121200000000, -0.0044734400000000, 0.0021281500000000 ] - [ 0.0013983700000000, -0.0034273400000000, 0.0025817500000000 ] - [ -0.0018113900000000, 0.0032717000000000, -0.0123020500000000 ] - [ -0.0016934700000000, 0.0039322000000000, -0.0110522900000000 ] - [ -0.0063337800000000, 0.0006401700000000, -0.0111855800000000 ] - [ -0.0018908000000000, 0.0043788900000000, -0.0115672000000000 ] - [ 0.0023922400000000, -0.0031367300000000, -0.0106273500000000 ] - [ 0.0010511400000000, -0.0030066700000000, -0.0114840600000000 ] - [ 0.0017380800000000, -0.0035765500000000, -0.0112879400000000 ] - [ 0.0017055200000000, -0.0035830500000000, -0.0111002600000000 ] - [ -0.0019338000000000, -0.0042036500000000, -0.0112700400000000 ] - [ -0.0016447800000000, -0.0033106500000000, -0.0110694500000000 ] - [ -0.0018770600000000, -0.0040141300000000, -0.0114266400000000 ] - [ -0.0017146100000000, -0.0032767600000000, -0.0111598000000000 ] - [ 0.0004513000000000, 0.0024546400000000, -0.0119806300000000 ] - [ 0.0019498700000000, 0.0042302300000000, -0.0113594300000000 ] - [ 0.0014331200000000, 0.0032145400000000, -0.0111152100000000 ] - [ 0.0017636100000000, 0.0040124500000000, -0.0111840300000000 ] - [ -0.0021029400000000, -0.0000344900000000, -0.0009303600000000 ] - [ -0.0021288900000000, -0.0005706300000000, -0.0006494600000000 ] - [ -0.0020325500000000, -0.0038167100000000, -0.0005541300000000 ] - [ -0.0022956800000000, -0.0047120400000000, -0.0011788100000000 ] - [ 0.0031288200000000, 0.0006360700000000, 0.0004941000000000 ] - [ 0.0020093600000000, -0.0005957700000000, -0.0014126000000000 ] - [ 0.0030074100000000, 0.0003297100000000, -0.0012598300000000 ] - [ 0.0018611500000000, -0.0005708900000000, -0.0005632600000000 ] - [ -0.0020061900000000, 0.0006390700000000, -0.0007835300000000 ] - [ -0.0022325600000000, -0.0004572100000000, -0.0008736500000000 ] - [ -0.0016413400000000, 0.0011392600000000, -0.0005233100000000 ] - [ -0.0020594000000000, -0.0008146000000000, -0.0009548000000000 ] - [ 0.0020159800000000, 0.0033882000000000, -0.0014719900000000 ] - [ 0.0022054500000000, -0.0009568400000000, -0.0007087700000000 ] - [ 0.0018614000000000, 0.0027525700000000, -0.0007647700000000 ] - [ 0.0022591300000000, -0.0009614900000000, -0.0007290600000000 ] - [ 0.0026539700000000, 0.0190995000000000, -0.0002242000000000 ] - [ 0.0026362500000000, -0.0005478300000000, -0.0006046100000000 ] - [ 0.0025863500000000, 0.0007324400000000, -0.0006422200000000 ] - [ 0.0026165100000000, -0.0002546600000000, -0.0005979100000000 ] - [ -0.0029504400000000, 0.0002815000000000, -0.0014540200000000 ] - [ -0.0025738600000000, -0.0004856300000000, -0.0004058800000000 ] - [ -0.0029496600000000, 0.0002814800000000, 0.0002368900000000 ] - [ -0.0025149300000000, -0.0004856800000000, -0.0007646600000000 ] - [ 0.0027806100000000, 0.0004120900000000, -0.0005814300000000 ] - [ 0.0025779000000000, -0.0006533600000000, -0.0005805300000000 ] - [ 0.0026221500000000, 0.0000665800000000, -0.0006182300000000 ] - [ 0.0026049700000000, -0.0002598400000000, -0.0005977100000000 ] - [ -0.0022385100000000, -0.0006477500000000, -0.0015720200000000 ] - [ -0.0029424000000000, -0.0006207200000000, -0.0001824800000000 ] - [ -0.0022958800000000, -0.0006202700000000, 0.0003653200000000 ] - [ -0.0029340500000000, -0.0006484500000000, -0.0010276000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0051793800000000, 0.0015042800000000, -0.0020675500000000 ] - [ 0.0052018700000000, 0.0005063300000000, -0.0023797300000000 ] - [ 0.0051139100000000, 0.0012486500000000, -0.0021358600000000 ] - [ 0.0051643200000000, 0.0015516300000000, -0.0019567900000000 ] - [ -0.0067527400000000, -0.0052772200000000, 0.0014521400000000 ] - [ -0.0051247500000000, -0.0011658200000000, -0.0024651600000000 ] - [ -0.0032791900000000, 0.0037585200000000, 0.0020885300000000 ] - [ -0.0050199300000000, -0.0013579400000000, -0.0024231400000000 ] - [ 0.0050556700000000, -0.0011749100000000, -0.0095666600000000 ] - [ 0.0050478600000000, -0.0012872400000000, -0.0026470000000000 ] - [ 0.0050004200000000, -0.0015133500000000, -0.0017883000000000 ] - [ 0.0050627500000000, -0.0012489500000000, -0.0021541200000000 ] - [ -0.0052178200000000, 0.0014692200000000, -0.0021514700000000 ] - [ -0.0051782400000000, 0.0012247700000000, -0.0024534900000000 ] - [ -0.0050002700000000, 0.0010478200000000, -0.0023305500000000 ] - [ -0.0050177200000000, 0.0013327500000000, -0.0023948400000000 ] - [ -0.0017406700000000, 0.0016088400000000, 0.0017996000000000 ] - [ -0.0016431900000000, 0.0014367900000000, 0.0006662700000000 ] - [ -0.0017512800000000, 0.0014762700000000, 0.0000933100000000 ] - [ -0.0016590400000000, 0.0014154700000000, 0.0000184100000000 ] - [ 0.0019304400000000, -0.0013975100000000, 0.0004157100000000 ] - [ 0.0016782100000000, -0.0014764700000000, 0.0004337600000000 ] - [ 0.0014681400000000, -0.0013948600000000, 0.0004668600000000 ] - [ 0.0016063700000000, -0.0014244300000000, 0.0004255100000000 ] - [ -0.0016507200000000, -0.0015143000000000, -0.0004145000000000 ] - [ -0.0012310000000000, -0.0013916300000000, 0.0005092300000000 ] - [ -0.0016663200000000, -0.0014342800000000, 0.0002746900000000 ] - [ -0.0018250200000000, -0.0014615100000000, 0.0002907000000000 ] - [ 0.0018071900000000, 0.0037234200000000, 0.0008130300000000 ] - [ 0.0016154100000000, 0.0014022700000000, 0.0004516100000000 ] - [ 0.0019719400000000, -0.0011434600000000, 0.0012853400000000 ] - [ 0.0016742600000000, 0.0015023600000000, 0.0004302400000000 ] - [ 0.0035332500000000, -0.0060417000000000, 0.0112160200000000 ] - [ 0.0037350000000000, -0.0059415000000000, 0.0122786800000000 ] - [ 0.0027248600000000, -0.0063609400000000, 0.0106337400000000 ] - [ 0.0038991400000000, -0.0058705300000000, 0.0121206500000000 ] - [ -0.0039328800000000, 0.0058308000000000, 0.0118846100000000 ] - [ -0.0037995700000000, 0.0059761000000000, 0.0118004800000000 ] - [ -0.0038738200000000, 0.0058870200000000, 0.0125486100000000 ] - [ -0.0039658600000000, 0.0059767000000000, 0.0127035900000000 ] - [ 0.0034764700000000, 0.0057335800000000, 0.0120769000000000 ] - [ 0.0038034900000000, 0.0059554700000000, 0.0122589600000000 ] - [ 0.0040760100000000, 0.0061919700000000, 0.0119731600000000 ] - [ 0.0038545900000000, 0.0058905200000000, 0.0121159100000000 ] - [ -0.0038843800000000, -0.0058247400000000, 0.0116516100000000 ] - [ -0.0038971400000000, -0.0059038400000000, 0.0118715700000000 ] - [ -0.0035535600000000, -0.0069852200000000, 0.0160530600000000 ] - [ -0.0037020200000000, -0.0058336900000000, 0.0124734300000000 ] - [ -0.0012074000000000, -0.0035662400000000, 0.0020304400000000 ] - [ -0.0012048600000000, -0.0039390800000000, 0.0023783600000000 ] - [ -0.0015112100000000, -0.0042146300000000, 0.0021643900000000 ] - [ -0.0015242300000000, -0.0038964600000000, 0.0023471500000000 ] - [ 0.0015051300000000, 0.0037981100000000, 0.0023288500000000 ] - [ 0.0010437400000000, 0.0052957600000000, 0.0016273300000000 ] - [ 0.0014581600000000, 0.0039441900000000, 0.0025559100000000 ] - [ 0.0021797200000000, 0.0024017400000000, 0.0027310200000000 ] - [ -0.0013004700000000, 0.0037341500000000, 0.0033933000000000 ] - [ -0.0014674800000000, 0.0038617000000000, 0.0024275500000000 ] - [ -0.0016734400000000, 0.0041440600000000, 0.0017697400000000 ] - [ -0.0014927600000000, 0.0038865600000000, 0.0023594800000000 ] - [ 0.0019474200000000, -0.0042105000000000, 0.0020465800000000 ] - [ 0.0015924900000000, -0.0038367500000000, 0.0023260000000000 ] - [ 0.0011967800000000, -0.0036527500000000, 0.0026149600000000 ] - [ 0.0014041000000000, -0.0039331900000000, 0.0024414600000000 ] - [ -0.0009494500000000, 0.0039164000000000, -0.0126157000000000 ] - [ -0.0017822400000000, 0.0035917000000000, -0.0112473300000000 ] - [ 0.0003251300000000, 0.0043281300000000, -0.0111150100000000 ] - [ -0.0016762700000000, 0.0036327600000000, -0.0110702100000000 ] - [ 0.0016400100000000, -0.0037704100000000, -0.0108522900000000 ] - [ 0.0015690100000000, -0.0031457800000000, -0.0105877800000000 ] - [ 0.0018877200000000, -0.0035070000000000, -0.0114938800000000 ] - [ 0.0019416900000000, -0.0042275500000000, -0.0118413500000000 ] - [ -0.0019414500000000, -0.0037729100000000, -0.0114559200000000 ] - [ -0.0017319800000000, -0.0036436100000000, -0.0112626000000000 ] - [ -0.0014166000000000, -0.0035486100000000, -0.0111923400000000 ] - [ -0.0017311400000000, -0.0037015900000000, -0.0111059700000000 ] - [ 0.0026962900000000, 0.0040311000000000, -0.0084558500000000 ] - [ 0.0015312400000000, 0.0035407800000000, -0.0108473900000000 ] - [ 0.0018120000000000, 0.0036973900000000, -0.0117275700000000 ] - [ 0.0018871800000000, 0.0036531900000000, -0.0114873800000000 ] - [ -0.0021679200000000, -0.0000866700000000, -0.0005814400000000 ] - [ -0.0021285500000000, -0.0001447600000000, 0.0004137800000000 ] - [ -0.0026270800000000, -0.0004832700000000, -0.0020708500000000 ] - [ -0.0026807000000000, 0.0006207700000000, -0.0030644100000000 ] - [ 0.0045591200000000, -0.0019383000000000, -0.0012836100000000 ] - [ 0.0022070400000000, 0.0000818100000000, -0.0008696900000000 ] - [ -0.0006039200000000, 0.0021439400000000, -0.0003893200000000 ] - [ 0.0021268700000000, 0.0000456300000000, -0.0007997800000000 ] - [ -0.0020178300000000, 0.0000692900000000, -0.0002092500000000 ] - [ -0.0022193800000000, 0.0001666200000000, -0.0006052600000000 ] - [ -0.0022350600000000, 0.0000210500000000, -0.0013264300000000 ] - [ -0.0021232600000000, -0.0000382800000000, -0.0009848400000000 ] - [ -0.0002616300000000, 0.0007549500000000, 0.0004978800000000 ] - [ 0.0021932500000000, -0.0000270600000000, -0.0008517300000000 ] - [ 0.0036535500000000, -0.0008708000000000, 0.0007181300000000 ] - [ 0.0021433900000000, -0.0000532900000000, -0.0007972400000000 ] - [ 0.0004769400000000, -0.0003935000000000, -0.0107786100000000 ] - [ 0.0026064300000000, 0.0000818600000000, -0.0006987400000000 ] - [ 0.0026368700000000, 0.0001174200000000, 0.0016334900000000 ] - [ 0.0026100700000000, 0.0000750000000000, -0.0004962300000000 ] - [ -0.0020126000000000, 0.0007550500000000, -0.0002678800000000 ] - [ -0.0024985900000000, -0.0002409300000000, -0.0005998700000000 ] - [ -0.0032007500000000, -0.0009314500000000, -0.0002706200000000 ] - [ -0.0027353200000000, 0.0001185200000000, -0.0006015500000000 ] - [ 0.0026365900000000, -0.0000583100000000, -0.0011424100000000 ] - [ 0.0026118600000000, -0.0000566800000000, -0.0006319700000000 ] - [ 0.0026011500000000, -0.0000946700000000, -0.0000791700000000 ] - [ 0.0026077100000000, -0.0000743900000000, -0.0004992200000000 ] - [ -0.0028222500000000, 0.0005042400000000, -0.0002117800000000 ] - [ -0.0029404400000000, -0.0008867100000000, -0.0001820100000000 ] - [ -0.0024281200000000, -0.0003393400000000, -0.0001851600000000 ] - [ -0.0022880900000000, 0.0010460600000000, -0.0002149300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0049904300000000, 0.0010850100000000, -0.0027848900000000 ] - [ 0.0049573900000000, 0.0020448900000000, -0.0024847100000000 ] - [ 0.0050315700000000, 0.0013228500000000, -0.0027162100000000 ] - [ 0.0049824000000000, 0.0010222800000000, -0.0028930600000000 ] - [ -0.0033430700000000, 0.0027670600000000, -0.0063229300000000 ] - [ -0.0050192300000000, -0.0014063700000000, -0.0023853000000000 ] - [ -0.0068078600000000, -0.0062623300000000, -0.0069212900000000 ] - [ -0.0051234100000000, -0.0012131400000000, -0.0024304900000000 ] - [ 0.0050692700000000, -0.0013729500000000, 0.0047255700000000 ] - [ 0.0050960800000000, -0.0012850200000000, -0.0022041500000000 ] - [ 0.0051460700000000, -0.0010598700000000, -0.0030643600000000 ] - [ 0.0050826600000000, -0.0013231200000000, -0.0026987100000000 ] - [ -0.0049283300000000, 0.0011016200000000, -0.0026985200000000 ] - [ -0.0049673100000000, 0.0013471200000000, -0.0023977300000000 ] - [ -0.0051464400000000, 0.0015227100000000, -0.0025260500000000 ] - [ -0.0051282400000000, 0.0012396000000000, -0.0024583500000000 ] - [ -0.0015501800000000, 0.0012895800000000, -0.0009237600000000 ] - [ -0.0016434900000000, 0.0014585100000000, 0.0002110200000000 ] - [ -0.0015358400000000, 0.0014234500000000, 0.0007852700000000 ] - [ -0.0016274500000000, 0.0014793800000000, 0.0008597800000000 ] - [ 0.0013547800000000, -0.0014991400000000, 0.0004615200000000 ] - [ 0.0016075000000000, -0.0014216200000000, 0.0004440800000000 ] - [ 0.0018170300000000, -0.0015021700000000, 0.0004124200000000 ] - [ 0.0016801000000000, -0.0014734200000000, 0.0004528900000000 ] - [ -0.0016394600000000, -0.0013798400000000, 0.0012957200000000 ] - [ -0.0020522800000000, -0.0014990500000000, 0.0003708400000000 ] - [ -0.0016195300000000, -0.0014611700000000, 0.0006038700000000 ] - [ -0.0014608700000000, -0.0014372600000000, 0.0005875300000000 ] - [ 0.0014561800000000, -0.0008391900000000, -0.0000351900000000 ] - [ 0.0016707700000000, 0.0014945000000000, 0.0004256900000000 ] - [ 0.0012861300000000, 0.0040364100000000, -0.0002685700000000 ] - [ 0.0016114700000000, 0.0013941200000000, 0.0004478200000000 ] - [ 0.0041244000000000, -0.0057747100000000, 0.0131248100000000 ] - [ 0.0039028100000000, -0.0059168000000000, 0.0120916500000000 ] - [ 0.0048977000000000, -0.0055026700000000, 0.0137402900000000 ] - [ 0.0037375800000000, -0.0059874300000000, 0.0122526300000000 ] - [ -0.0037039000000000, 0.0060280600000000, 0.0124880400000000 ] - [ -0.0038367100000000, 0.0058785000000000, 0.0125722800000000 ] - [ -0.0037686400000000, 0.0059679500000000, 0.0118285000000000 ] - [ -0.0036727300000000, 0.0058795300000000, 0.0116735200000000 ] - [ 0.0041656800000000, 0.0061259100000000, 0.0122926700000000 ] - [ 0.0038338700000000, 0.0059006100000000, 0.0121121800000000 ] - [ 0.0035644900000000, 0.0056668900000000, 0.0124006800000000 ] - [ 0.0037831500000000, 0.0059651400000000, 0.0122571100000000 ] - [ -0.0037541500000000, -0.0060301100000000, 0.0127216500000000 ] - [ -0.0037411600000000, -0.0059542800000000, 0.0125013300000000 ] - [ -0.0040312200000000, -0.0049409600000000, 0.0083609100000000 ] - [ -0.0039345200000000, -0.0060214800000000, 0.0118996500000000 ] - [ -0.0017653800000000, -0.0042161600000000, 0.0027665900000000 ] - [ -0.0017762300000000, -0.0038552900000000, 0.0023969800000000 ] - [ -0.0014677600000000, -0.0035704600000000, 0.0026162500000000 ] - [ -0.0014559500000000, -0.0038856500000000, 0.0024321900000000 ] - [ 0.0014750500000000, 0.0039858600000000, 0.0024493000000000 ] - [ 0.0019374400000000, 0.0024745000000000, 0.0031527000000000 ] - [ 0.0015217000000000, 0.0038386500000000, 0.0022232300000000 ] - [ 0.0007990800000000, 0.0053704300000000, 0.0020525900000000 ] - [ -0.0016760300000000, 0.0040496000000000, 0.0013820900000000 ] - [ -0.0015114200000000, 0.0039204200000000, 0.0023516300000000 ] - [ -0.0013071100000000, 0.0036406500000000, 0.0030092800000000 ] - [ -0.0014866100000000, 0.0038951600000000, 0.0024208800000000 ] - [ 0.0010314000000000, -0.0035707100000000, 0.0027316400000000 ] - [ 0.0013874900000000, -0.0039475700000000, 0.0024509500000000 ] - [ 0.0017827100000000, -0.0041278700000000, 0.0021653900000000 ] - [ 0.0015761900000000, -0.0038511700000000, 0.0023369400000000 ] - [ -0.0025359500000000, 0.0034069400000000, -0.0097260900000000 ] - [ -0.0016905000000000, 0.0037384400000000, -0.0110977900000000 ] - [ -0.0037505900000000, 0.0030653600000000, -0.0111810800000000 ] - [ -0.0017954800000000, 0.0036952600000000, -0.0112706400000000 ] - [ 0.0018272000000000, -0.0035607000000000, -0.0114983600000000 ] - [ 0.0018967300000000, -0.0041839700000000, -0.0117666300000000 ] - [ 0.0015857800000000, -0.0038214900000000, -0.0108508900000000 ] - [ 0.0015335200000000, -0.0031094500000000, -0.0105070900000000 ] - [ -0.0015286700000000, -0.0035567300000000, -0.0108894700000000 ] - [ -0.0017405300000000, -0.0036881600000000, -0.0110825900000000 ] - [ -0.0020510700000000, -0.0037805200000000, -0.0111486400000000 ] - [ -0.0017411600000000, -0.0036299500000000, -0.0112378800000000 ] - [ 0.0008023300000000, 0.0032565900000000, -0.0139235000000000 ] - [ 0.0019410200000000, 0.0037901000000000, -0.0114977900000000 ] - [ 0.0016595400000000, 0.0036349600000000, -0.0106165000000000 ] - [ 0.0015838700000000, 0.0036758500000000, -0.0108561100000000 ] - [ -0.0021527200000000, -0.0000207100000000, -0.0010552000000000 ] - [ -0.0021883000000000, 0.0000439400000000, -0.0020567600000000 ] - [ -0.0017003200000000, 0.0003901100000000, 0.0004332200000000 ] - [ -0.0016441300000000, -0.0007382800000000, 0.0014200500000000 ] - [ -0.0002693000000000, 0.0020657000000000, -0.0003459600000000 ] - [ 0.0021154900000000, 0.0000246700000000, -0.0007614800000000 ] - [ 0.0048967700000000, -0.0020206300000000, -0.0012523200000000 ] - [ 0.0021947100000000, 0.0000603600000000, -0.0008398700000000 ] - [ -0.0023026800000000, 0.0000326100000000, -0.0014298200000000 ] - [ -0.0021025500000000, -0.0000578000000000, -0.0010303700000000 ] - [ -0.0020838000000000, 0.0000830200000000, -0.0003147900000000 ] - [ -0.0021982400000000, 0.0001447100000000, -0.0006512000000000 ] - [ 0.0045964800000000, -0.0008675600000000, -0.0021401100000000 ] - [ 0.0021277400000000, -0.0000759700000000, -0.0007849100000000 ] - [ 0.0006721100000000, 0.0007603800000000, -0.0023575100000000 ] - [ 0.0021767600000000, -0.0000491100000000, -0.0008418100000000 ] - [ 0.0045858100000000, 0.0004309600000000, 0.0095206900000000 ] - [ 0.0026000100000000, 0.0000672500000000, -0.0004964800000000 ] - [ 0.0025728900000000, 0.0000283600000000, -0.0028312600000000 ] - [ 0.0025972100000000, 0.0000742400000000, -0.0006993300000000 ] - [ -0.0031991800000000, -0.0009102300000000, -0.0009244400000000 ] - [ -0.0027093100000000, 0.0000943000000000, -0.0005935500000000 ] - [ -0.0020098500000000, 0.0007781500000000, -0.0009271800000000 ] - [ -0.0024718400000000, -0.0002649900000000, -0.0005952500000000 ] - [ 0.0025712200000000, -0.0000896300000000, -0.0000525900000000 ] - [ 0.0025959800000000, -0.0000900500000000, -0.0005629600000000 ] - [ 0.0026056100000000, -0.0000534000000000, -0.0011162700000000 ] - [ 0.0025992100000000, -0.0000738100000000, -0.0006960500000000 ] - [ -0.0023855600000000, -0.0003549900000000, -0.0009805800000000 ] - [ -0.0022657100000000, 0.0010364000000000, -0.0010121700000000 ] - [ -0.0027799200000000, 0.0004903500000000, -0.0010152900000000 ] - [ -0.0029186900000000, -0.0008988700000000, -0.0009836900000000 ]